tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;2-chloro-5-fluoro-4-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]pyridine;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;5-fluoro-N-(4-fluorophenyl)-4-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]-N-methylpyridin-2-amine;5-fluoro-N-(4-fluorophenyl)-N-methyl-4-[(2S)-pyrrolidin-2-yl]pyridin-2-amine;4-fluoro-N-methylaniline;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C116H148ClF8N15O13 — CID 160777937

About tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;2-chloro-5-fluoro-4-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]pyridine;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;5-fluoro-N-(4-fluorophenyl)-4-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]-N-methylpyridin-2-amine;5-fluoro-N-(4-fluorophenyl)-N-methyl-4-[(2S)-pyrrolidin-2-yl]pyridin-2-amine;4-fluoro-N-methylaniline;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;2-chloro-5-fluoro-4-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]pyridine;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;5-fluoro-N-(4-fluorophenyl)-4-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]-N-methylpyridin-2-amine;5-fluoro-N-(4-fluorophenyl)-N-methyl-4-[(2S)-pyrrolidin-2-yl]pyridin-2-amine;4-fluoro-N-methylaniline;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 160777937) has the molecular formula C116H148ClF8N15O13 and a molecular weight of 2147.99 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;2-chloro-5-fluoro-4-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]pyridine;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;5-fluoro-N-(4-fluorophenyl)-4-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]-N-methylpyridin-2-amine;5-fluoro-N-(4-fluorophenyl)-N-methyl-4-[(2S)-pyrrolidin-2-yl]pyridin-2-amine;4-fluoro-N-methylaniline;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;2-chloro-5-fluoro-4-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]pyridine;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;5-fluoro-N-(4-fluorophenyl)-4-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]-N-methylpyridin-2-amine;5-fluoro-N-(4-fluorophenyl)-N-methyl-4-[(2S)-pyrrolidin-2-yl]pyridin-2-amine;4-fluoro-N-methylaniline;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• PubChem CID: 160777937
• Molecular Formula: C116H148ClF8N15O13
• Molecular Weight: 2147.99 g/mol
• Exact Mass: 2146.09
• IUPAC Name: tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;2-chloro-5-fluoro-4-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]pyridine;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;5-fluoro-N-(4-fluorophenyl)-4-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]-N-methylpyridin-2-amine;5-fluoro-N-(4-fluorophenyl)-N-methyl-4-[(2S)-pyrrolidin-2-yl]pyridin-2-amine;4-fluoro-N-methylaniline;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• SMILES: CC(C)(C)OC(=O)N[C@H](C(=O)O)C1CCCCC1.CN(c1ccc(F)cc1)c1cc([C@@H]2CCCN2)c(F)cn1.CN(c1ccc(F)cc1)c1cc([C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C2CCCCC2)c(F)cn1.CNc1ccc(F)cc1.COc1ccc([C@@H](C)N2CCC[C@H]2c2cc(Cl)ncc2F)cc1.COc1ccc([C@@H](C)N2CCC[C@H]2c2cc(N(C)c3ccc(F)cc3)ncc2F)cc1.C[C@@H](NC(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C29H38F2N4O3.C25H27F2N3O.C18H20ClFN2O.C16H17F2N3.C13H23NO4.C8H15NO4.C7H8FN/c1-29(2,3)38-28(37)33-26(19-9-6-5-7-10-19)27(36)35-16-8-11-24(35)22-17-25(32-18-23(22)31)34(4)21-14-12-20(30)13-15-21;1-17(18-6-12-21(31-3)13-7-18)30-14-4-5-24(30)22-15-25(28-16-23(22)27)29(2)20-10-8-19(26)9-11-20;1-12(13-5-7-14(23-2)8-6-13)22-9-3-4-17(22)15-10-18(19)21-11-16(15)20;1-21(12-6-4-11(17)5-7-12)16-9-13(14(18)10-20-16)15-3-2-8-19-15;1-13(2,3)18-12(17)14-10(11(15)16)9-7-5-4-6-8-9;1-5(6(10)11)9-7(12)13-8(2,3)4;1-9-7-4-2-6(8)3-5-7/h12-15,17-19,24,26H,5-11,16H2,1-4H3,(H,33,37);6-13,15-17,24H,4-5,14H2,1-3H3;5-8,10-12,17H,3-4,9H2,1-2H3;4-7,9-10,15,19H,2-3,8H2,1H3;9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16);5H,1-4H3,(H,9,12)(H,10,11);2-5,9H,1H3/t24-,26-;17-,24+;12-,17+;15-;10-;5-;/m011001./s1
• InChIKey: SAETWSAUKYXSFL-HGETXCQDSA-N
• XLogP: 26.03
• TPSA: 320.18 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 25
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2147.99
LogP ≤ 5	26.03
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;2-chloro-5-fluoro-4-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]pyridine;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;5-fluoro-N-(4-fluorophenyl)-4-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]-N-methylpyridin-2-amine;5-fluoro-N-(4-fluorophenyl)-N-methyl-4-[(2S)-pyrrolidin-2-yl]pyridin-2-amine;4-fluoro-N-methylaniline;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The IUPAC name of tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;2-chloro-5-fluoro-4-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]pyridine;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;5-fluoro-N-(4-fluorophenyl)-4-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]-N-methylpyridin-2-amine;5-fluoro-N-(4-fluorophenyl)-N-methyl-4-[(2S)-pyrrolidin-2-yl]pyridin-2-amine;4-fluoro-N-methylaniline;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 160777937) is tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;2-chloro-5-fluoro-4-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]pyridine;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;5-fluoro-N-(4-fluorophenyl)-4-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]-N-methylpyridin-2-amine;5-fluoro-N-(4-fluorophenyl)-N-methyl-4-[(2S)-pyrrolidin-2-yl]pyridin-2-amine;4-fluoro-N-methylaniline;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

What is the SMILES notation for tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;2-chloro-5-fluoro-4-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]pyridine;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;5-fluoro-N-(4-fluorophenyl)-4-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]-N-methylpyridin-2-amine;5-fluoro-N-(4-fluorophenyl)-N-methyl-4-[(2S)-pyrrolidin-2-yl]pyridin-2-amine;4-fluoro-N-methylaniline;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The canonical SMILES for tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;2-chloro-5-fluoro-4-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]pyridine;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;5-fluoro-N-(4-fluorophenyl)-4-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]-N-methylpyridin-2-amine;5-fluoro-N-(4-fluorophenyl)-N-methyl-4-[(2S)-pyrrolidin-2-yl]pyridin-2-amine;4-fluoro-N-methylaniline;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N[C@H](C(=O)O)C1CCCCC1.CN(c1ccc(F)cc1)c1cc([C@@H]2CCCN2)c(F)cn1.CN(c1ccc(F)cc1)c1cc([C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C2CCCCC2)c(F)cn1.CNc1ccc(F)cc1.COc1ccc([C@@H](C)N2CCC[C@H]2c2cc(Cl)ncc2F)cc1.COc1ccc([C@@H](C)N2CCC[C@H]2c2cc(N(C)c3ccc(F)cc3)ncc2F)cc1.C[C@@H](NC(=O)OC(C)(C)C)C(=O)O.

What is the InChIKey of tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;2-chloro-5-fluoro-4-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]pyridine;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;5-fluoro-N-(4-fluorophenyl)-4-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]-N-methylpyridin-2-amine;5-fluoro-N-(4-fluorophenyl)-N-methyl-4-[(2S)-pyrrolidin-2-yl]pyridin-2-amine;4-fluoro-N-methylaniline;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The InChIKey is SAETWSAUKYXSFL-HGETXCQDSA-N. The full InChI is InChI=1S/C29H38F2N4O3.C25H27F2N3O.C18H20ClFN2O.C16H17F2N3.C13H23NO4.C8H15NO4.C7H8FN/c1-29(2,3)38-28(37)33-26(19-9-6-5-7-10-19)27(36)35-16-8-11-24(35)22-17-25(32-18-23(22)31)34(4)21-14-12-20(30)13-15-21;1-17(18-6-12-21(31-3)13-7-18)30-14-4-5-24(30)22-15-25(28-16-23(22)27)29(2)20-10-8-19(26)9-11-20;1-12(13-5-7-14(23-2)8-6-13)22-9-3-4-17(22)15-10-18(19)21-11-16(15)20;1-21(12-6-4-11(17)5-7-12)16-9-13(14(18)10-20-16)15-3-2-8-19-15;1-13(2,3)18-12(17)14-10(11(15)16)9-7-5-4-6-8-9;1-5(6(10)11)9-7(12)13-8(2,3)4;1-9-7-4-2-6(8)3-5-7/h12-15,17-19,24,26H,5-11,16H2,1-4H3,(H,33,37);6-13,15-17,24H,4-5,14H2,1-3H3;5-8,10-12,17H,3-4,9H2,1-2H3;4-7,9-10,15,19H,2-3,8H2,1H3;9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16);5H,1-4H3,(H,9,12)(H,10,11);2-5,9H,1H3/t24-,26-;17-,24+;12-,17+;15-;10-;5-;/m011001./s1.

What are the key properties of tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;2-chloro-5-fluoro-4-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]pyridine;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;5-fluoro-N-(4-fluorophenyl)-4-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]-N-methylpyridin-2-amine;5-fluoro-N-(4-fluorophenyl)-N-methyl-4-[(2S)-pyrrolidin-2-yl]pyridin-2-amine;4-fluoro-N-methylaniline;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;2-chloro-5-fluoro-4-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]pyridine;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;5-fluoro-N-(4-fluorophenyl)-4-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]-N-methylpyridin-2-amine;5-fluoro-N-(4-fluorophenyl)-N-methyl-4-[(2S)-pyrrolidin-2-yl]pyridin-2-amine;4-fluoro-N-methylaniline;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 2147.99 g/mol, XLogP of 26.03, 25 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;2-chloro-5-fluoro-4-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]pyridine;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;5-fluoro-N-(4-fluorophenyl)-4-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]-N-methylpyridin-2-amine;5-fluoro-N-(4-fluorophenyl)-N-methyl-4-[(2S)-pyrrolidin-2-yl]pyridin-2-amine;4-fluoro-N-methylaniline;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 160777937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).