4-[[(3S)-3-[(1S)-1-(6-fluoro-3-pyridinyl)ethyl]cyclopentyl]methyl]benzoic acid;4-[[(3S)-3-[(1S)-1-(6-fluoro-3-pyridinyl)ethyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide;4-[[(3S)-3-[(S)-(6-fluoro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide;methane;3-methyl-5-propyl-2H-pyrrole

C80H99F3N10O5 — CID 158302884

IUPAC4-[[(3S)-3-[(1S)-1-(6-fluoro-3-pyridinyl)ethyl]cyclopentyl]methyl]benzoic acid;4-[[(3S)-3-[(1S)-1-(6-fluoro-3-pyridinyl)ethyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide;4-[[(3S)-3-[(S)-(6-fluoro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide;methane;3-methyl-5-propyl-2H-pyrrole
SMILESC.CCCC1=NCC(C)=C1.C[C@H](c1ccc(F)nc1)[C@H]1CCC(Cc2ccc(C(=O)O)cc2)C1.Cc1cc(CN(C)C(=O)c2ccc(CC3CC[C@H]([C@H](C)c4ccc(F)nc4)C3)cc2)n[nH]1.Cc1cc(CN(C)C(=O)c2ccc(CC3CC[C@H]([C@H](O)c4ccc(F)nc4)C3)cc2)n[nH]1
InChIInChI=1S/C26H31FN4O.C25H29FN4O2.C20H22FNO2.C8H13N.CH4/c1-17-12-24(30-29-17)16-31(3)26(32)21-7-4-19(5-8-21)13-20-6-9-22(14-20)18(2)23-10-11-25(27)28-15-23;1-16-11-22(29-28-16)15-30(2)25(32)19-6-3-17(4-7-19)12-18-5-8-20(13-18)24(31)21-9-10-23(26)27-14-21;1-13(18-8-9-19(21)22-12-18)17-7-4-15(11-17)10-14-2-5-16(6-3-14)20(23)24;1-3-4-8-5-7(2)6-9-8;/h4-5,7-8,10-12,15,18,20,22H,6,9,13-14,16H2,1-3H3,(H,29,30);3-4,6-7,9-11,14,18,20,24,31H,5,8,12-13,15H2,1-2H3,(H,28,29);2-3,5-6,8-9,12-13,15,17H,4,7,10-11H2,1H3,(H,23,24);5H,3-4,6H2,1-2H3;1H4/t18-,20?,22-;18?,20-,24-;13-,15?,17-;;/m000../s1
InChIKeyGMSCVNIJBHIIPK-BWYDBIMFSA-N
MW1337.73 g/mol
LogP17.01
Rot. Bonds21

About 4-[[(3S)-3-[(1S)-1-(6-fluoro-3-pyridinyl)ethyl]cyclopentyl]methyl]benzoic acid;4-[[(3S)-3-[(1S)-1-(6-fluoro-3-pyridinyl)ethyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide;4-[[(3S)-3-[(S)-(6-fluoro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide;methane;3-methyl-5-propyl-2H-pyrrole

4-[[(3S)-3-[(1S)-1-(6-fluoro-3-pyridinyl)ethyl]cyclopentyl]methyl]benzoic acid;4-[[(3S)-3-[(1S)-1-(6-fluoro-3-pyridinyl)ethyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide;4-[[(3S)-3-[(S)-(6-fluoro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide;methane;3-methyl-5-propyl-2H-pyrrole (PubChem CID 158302884) has the molecular formula C80H99F3N10O5 and a molecular weight of 1337.73 g/mol. Its IUPAC name is 4-[[(3S)-3-[(1S)-1-(6-fluoro-3-pyridinyl)ethyl]cyclopentyl]methyl]benzoic acid;4-[[(3S)-3-[(1S)-1-(6-fluoro-3-pyridinyl)ethyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide;4-[[(3S)-3-[(S)-(6-fluoro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide;methane;3-methyl-5-propyl-2H-pyrrole.

Molecular Properties

Compound Name4-[[(3S)-3-[(1S)-1-(6-fluoro-3-pyridinyl)ethyl]cyclopentyl]methyl]benzoic acid;4-[[(3S)-3-[(1S)-1-(6-fluoro-3-pyridinyl)ethyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide;4-[[(3S)-3-[(S)-(6-fluoro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide;methane;3-methyl-5-propyl-2H-pyrrole
PubChem CID158302884
Molecular FormulaC80H99F3N10O5
Molecular Weight1337.73 g/mol
Exact Mass1336.78
IUPAC Name4-[[(3S)-3-[(1S)-1-(6-fluoro-3-pyridinyl)ethyl]cyclopentyl]methyl]benzoic acid;4-[[(3S)-3-[(1S)-1-(6-fluoro-3-pyridinyl)ethyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide;4-[[(3S)-3-[(S)-(6-fluoro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide;methane;3-methyl-5-propyl-2H-pyrrole
SMILESC.CCCC1=NCC(C)=C1.C[C@H](c1ccc(F)nc1)[C@H]1CCC(Cc2ccc(C(=O)O)cc2)C1.Cc1cc(CN(C)C(=O)c2ccc(CC3CC[C@H]([C@H](C)c4ccc(F)nc4)C3)cc2)n[nH]1.Cc1cc(CN(C)C(=O)c2ccc(CC3CC[C@H]([C@H](O)c4ccc(F)nc4)C3)cc2)n[nH]1
InChIInChI=1S/C26H31FN4O.C25H29FN4O2.C20H22FNO2.C8H13N.CH4/c1-17-12-24(30-29-17)16-31(3)26(32)21-7-4-19(5-8-21)13-20-6-9-22(14-20)18(2)23-10-11-25(27)28-15-23;1-16-11-22(29-28-16)15-30(2)25(32)19-6-3-17(4-7-19)12-18-5-8-20(13-18)24(31)21-9-10-23(26)27-14-21;1-13(18-8-9-19(21)22-12-18)17-7-4-15(11-17)10-14-2-5-16(6-3-14)20(23)24;1-3-4-8-5-7(2)6-9-8;/h4-5,7-8,10-12,15,18,20,22H,6,9,13-14,16H2,1-3H3,(H,29,30);3-4,6-7,9-11,14,18,20,24,31H,5,8,12-13,15H2,1-2H3,(H,28,29);2-3,5-6,8-9,12-13,15,17H,4,7,10-11H2,1H3,(H,23,24);5H,3-4,6H2,1-2H3;1H4/t18-,20?,22-;18?,20-,24-;13-,15?,17-;;/m000../s1
InChIKeyGMSCVNIJBHIIPK-BWYDBIMFSA-N
XLogP17.01
TPSA206.54 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001337.73
LogP ≤ 517.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[[(3S)-3-[(1S)-1-(6-fluoro-3-pyridinyl)ethyl]cyclopentyl]methyl]benzoic acid;4-[[(3S)-3-[(1S)-1-(6-fluoro-3-pyridinyl)ethyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide;4-[[(3S)-3-[(S)-(6-fluoro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide;methane;3-methyl-5-propyl-2H-pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-3-[(1S)-1-(6-fluoro-3-pyridinyl)ethyl]cyclopentyl]methyl]benzoic acid;4-[[(3S)-3-[(1S)-1-(6-fluoro-3-pyridinyl)ethyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide;4-[[(3S)-3-[(S)-(6-fluoro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide;methane;3-methyl-5-propyl-2H-pyrrole?
The IUPAC name of 4-[[(3S)-3-[(1S)-1-(6-fluoro-3-pyridinyl)ethyl]cyclopentyl]methyl]benzoic acid;4-[[(3S)-3-[(1S)-1-(6-fluoro-3-pyridinyl)ethyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide;4-[[(3S)-3-[(S)-(6-fluoro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide;methane;3-methyl-5-propyl-2H-pyrrole (CID 158302884) is 4-[[(3S)-3-[(1S)-1-(6-fluoro-3-pyridinyl)ethyl]cyclopentyl]methyl]benzoic acid;4-[[(3S)-3-[(1S)-1-(6-fluoro-3-pyridinyl)ethyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide;4-[[(3S)-3-[(S)-(6-fluoro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide;methane;3-methyl-5-propyl-2H-pyrrole.
What is the SMILES notation for 4-[[(3S)-3-[(1S)-1-(6-fluoro-3-pyridinyl)ethyl]cyclopentyl]methyl]benzoic acid;4-[[(3S)-3-[(1S)-1-(6-fluoro-3-pyridinyl)ethyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide;4-[[(3S)-3-[(S)-(6-fluoro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide;methane;3-methyl-5-propyl-2H-pyrrole?
The canonical SMILES for 4-[[(3S)-3-[(1S)-1-(6-fluoro-3-pyridinyl)ethyl]cyclopentyl]methyl]benzoic acid;4-[[(3S)-3-[(1S)-1-(6-fluoro-3-pyridinyl)ethyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide;4-[[(3S)-3-[(S)-(6-fluoro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide;methane;3-methyl-5-propyl-2H-pyrrole is C.CCCC1=NCC(C)=C1.C[C@H](c1ccc(F)nc1)[C@H]1CCC(Cc2ccc(C(=O)O)cc2)C1.Cc1cc(CN(C)C(=O)c2ccc(CC3CC[C@H]([C@H](C)c4ccc(F)nc4)C3)cc2)n[nH]1.Cc1cc(CN(C)C(=O)c2ccc(CC3CC[C@H]([C@H](O)c4ccc(F)nc4)C3)cc2)n[nH]1.
What is the InChIKey of 4-[[(3S)-3-[(1S)-1-(6-fluoro-3-pyridinyl)ethyl]cyclopentyl]methyl]benzoic acid;4-[[(3S)-3-[(1S)-1-(6-fluoro-3-pyridinyl)ethyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide;4-[[(3S)-3-[(S)-(6-fluoro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide;methane;3-methyl-5-propyl-2H-pyrrole?
The InChIKey is GMSCVNIJBHIIPK-BWYDBIMFSA-N. The full InChI is InChI=1S/C26H31FN4O.C25H29FN4O2.C20H22FNO2.C8H13N.CH4/c1-17-12-24(30-29-17)16-31(3)26(32)21-7-4-19(5-8-21)13-20-6-9-22(14-20)18(2)23-10-11-25(27)28-15-23;1-16-11-22(29-28-16)15-30(2)25(32)19-6-3-17(4-7-19)12-18-5-8-20(13-18)24(31)21-9-10-23(26)27-14-21;1-13(18-8-9-19(21)22-12-18)17-7-4-15(11-17)10-14-2-5-16(6-3-14)20(23)24;1-3-4-8-5-7(2)6-9-8;/h4-5,7-8,10-12,15,18,20,22H,6,9,13-14,16H2,1-3H3,(H,29,30);3-4,6-7,9-11,14,18,20,24,31H,5,8,12-13,15H2,1-2H3,(H,28,29);2-3,5-6,8-9,12-13,15,17H,4,7,10-11H2,1H3,(H,23,24);5H,3-4,6H2,1-2H3;1H4/t18-,20?,22-;18?,20-,24-;13-,15?,17-;;/m000../s1.
What are the key properties of 4-[[(3S)-3-[(1S)-1-(6-fluoro-3-pyridinyl)ethyl]cyclopentyl]methyl]benzoic acid;4-[[(3S)-3-[(1S)-1-(6-fluoro-3-pyridinyl)ethyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide;4-[[(3S)-3-[(S)-(6-fluoro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide;methane;3-methyl-5-propyl-2H-pyrrole?
4-[[(3S)-3-[(1S)-1-(6-fluoro-3-pyridinyl)ethyl]cyclopentyl]methyl]benzoic acid;4-[[(3S)-3-[(1S)-1-(6-fluoro-3-pyridinyl)ethyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide;4-[[(3S)-3-[(S)-(6-fluoro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide;methane;3-methyl-5-propyl-2H-pyrrole has a molecular weight of 1337.73 g/mol, XLogP of 17.01, 21 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-3-[(1S)-1-(6-fluoro-3-pyridinyl)ethyl]cyclopentyl]methyl]benzoic acid;4-[[(3S)-3-[(1S)-1-(6-fluoro-3-pyridinyl)ethyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide;4-[[(3S)-3-[(S)-(6-fluoro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide;methane;3-methyl-5-propyl-2H-pyrrole is sourced from PubChem (CID 158302884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).