CID 158118680

C152H142F33N21O20S7 — CID 158118680

About CID 158118680

CID 158118680 (PubChem CID 158118680) has the molecular formula C152H142F33N21O20S7 and a molecular weight of 3434.30 g/mol. Its IUPAC name is 3-[6-cyclopropyl-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[2-cyclopropyl-6-[[(1R,2R)-2-(trifluoromethyl)cyclopropyl]methoxy]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[3-(trifluoromethoxy)cyclobutyl]-4-pyridinyl]propan-1-one;4-[3-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-oxopropyl]-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: CID 158118680
• PubChem CID: 158118680
• Molecular Formula: C152H142F33N21O20S7
• Molecular Weight: 3434.30 g/mol
• Exact Mass: 3432.83
• IUPAC Name: 3-[6-cyclopropyl-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[2-cyclopropyl-6-[[(1R,2R)-2-(trifluoromethyl)cyclopropyl]methoxy]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[3-(trifluoromethoxy)cyclobutyl]-4-pyridinyl]propan-1-one;4-[3-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-oxopropyl]-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyridine-3-carbonitrile
• SMILES: C[C@H]1[C@@H](C[C@H](N1S(=O)(=O)C2=CC=C(C=C2)F)C(=O)CCC3=CC(=NC=C3F)C4CC(C4)OC(F)(F)F)F.C[C@H]1[C@@H](C[C@H](N1S(=O)(=O)C2=CC=C(C=C2)F)C(=O)CCC3=CC(=NC=C3C#N)C4=CN=C(S4)C(F)(F)F)F.C[C@H]1[C@@H](C[C@H](N1S(=O)(=O)C2=CC=C(C=C2)F)C(=O)CCC3=CC(=NC=C3F)C4=CC(=NN4C)C(F)(F)F)F.C[C@H]1[C@@H](C[C@H](N1S(=O)(=O)C2=CC=C(C=C2)F)C(=O)CCC3=CC(=C(C(=N3)C4CC4)F)C5=CN=C(N=C5)C(F)(F)F)F.C[C@H]1[C@@H](C[C@H](N1S(=O)(=O)C2=CC=C(C=C2)F)C(=O)CCC3=CC(=NC(=N3)C4CC4)OC[C@@H]5C[C@H]5C(F)(F)F)F.C[C@H]1[C@@H](C[C@H](N1S(=O)(=O)C2=CC=C(C=C2)F)C(=O)CCC3=NC(=CC(=C3)C4=CN=C(N=C4)C(F)(F)F)C5CC5)F
• InChI: InChI=1S/C27H24F6N4O3S.C27H25F5N4O3S.C26H28F5N3O4S.C24H22F6N4O3S.C24H24F6N2O4S.C24H19F5N4O3S2/c1-14-21(29)11-22(37(14)41(39,40)19-7-4-17(28)5-8-19)23(38)9-6-18-10-20(24(30)25(36-18)15-2-3-15)16-12-34-26(35-13-16)27(31,32)33;1-15-22(29)12-24(36(15)40(38,39)21-7-4-19(28)5-8-21)25(37)9-6-20-10-17(11-23(35-20)16-2-3-16)18-13-33-26(34-14-18)27(30,31)32;1-14-21(28)12-22(34(14)39(36,37)19-7-4-17(27)5-8-19)23(35)9-6-18-11-24(33-25(32-18)15-2-3-15)38-13-16-10-20(16)26(29,30)31;1-13-17(26)10-21(34(13)38(36,37)16-6-4-15(25)5-7-16)22(35)8-3-14-9-19(31-12-18(14)27)20-11-23(24(28,29)30)32-33(20)2;1-13-19(26)11-22(32(13)37(34,35)18-5-3-16(25)4-6-18)23(33)7-2-14-10-21(31-12-20(14)27)15-8-17(9-15)36-24(28,29)30;1-13-18(26)9-20(33(13)38(35,36)17-5-3-16(25)4-6-17)21(34)7-2-14-8-19(31-11-15(14)10-30)22-12-32-23(37-22)24(27,28)29/h4-5,7-8,10,12-15,21-22H,2-3,6,9,11H2,1H3;4-5,7-8,10-11,13-16,22,24H,2-3,6,9,12H2,1H3;4-5,7-8,11,14-16,20-22H,2-3,6,9-10,12-13H2,1H3;4-7,9,11-13,17,21H,3,8,10H2,1-2H3;3-6,10,12-13,15,17,19,22H,2,7-9,11H2,1H3;3-6,8,11-13,18,20H,2,7,9H2,1H3/t14-,21+,22-;15-,22+,24-;14-,16-,20+,21+,22-;13-,17+,21-;13-,15?,17?,19+,22-;13-,18+,20-/m000000/s1
• InChIKey: FRIKJAYWGIFAMQ-ZCNFHFJRSA-N
• XLogP: —
• TPSA: 620.00 Ų
• H-Bond Acceptors: 74
• Rotatable Bonds: 48
• Heavy Atoms: 233
• Complexity: 5850

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	3434.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	74

Frequently Asked Questions

What is the IUPAC name of CID 158118680?

The IUPAC name of CID 158118680 (CID 158118680) is 3-[6-cyclopropyl-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[2-cyclopropyl-6-[[(1R,2R)-2-(trifluoromethyl)cyclopropyl]methoxy]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[3-(trifluoromethoxy)cyclobutyl]-4-pyridinyl]propan-1-one;4-[3-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-oxopropyl]-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyridine-3-carbonitrile.

What is the SMILES notation for CID 158118680?

The canonical SMILES for CID 158118680 is C[C@H]1[C@@H](C[C@H](N1S(=O)(=O)C2=CC=C(C=C2)F)C(=O)CCC3=CC(=NC=C3F)C4CC(C4)OC(F)(F)F)F.C[C@H]1[C@@H](C[C@H](N1S(=O)(=O)C2=CC=C(C=C2)F)C(=O)CCC3=CC(=NC=C3C#N)C4=CN=C(S4)C(F)(F)F)F.C[C@H]1[C@@H](C[C@H](N1S(=O)(=O)C2=CC=C(C=C2)F)C(=O)CCC3=CC(=NC=C3F)C4=CC(=NN4C)C(F)(F)F)F.C[C@H]1[C@@H](C[C@H](N1S(=O)(=O)C2=CC=C(C=C2)F)C(=O)CCC3=CC(=C(C(=N3)C4CC4)F)C5=CN=C(N=C5)C(F)(F)F)F.C[C@H]1[C@@H](C[C@H](N1S(=O)(=O)C2=CC=C(C=C2)F)C(=O)CCC3=CC(=NC(=N3)C4CC4)OC[C@@H]5C[C@H]5C(F)(F)F)F.C[C@H]1[C@@H](C[C@H](N1S(=O)(=O)C2=CC=C(C=C2)F)C(=O)CCC3=NC(=CC(=C3)C4=CN=C(N=C4)C(F)(F)F)C5CC5)F.

What is the InChIKey of CID 158118680?

The InChIKey is FRIKJAYWGIFAMQ-ZCNFHFJRSA-N. The full InChI is InChI=1S/C27H24F6N4O3S.C27H25F5N4O3S.C26H28F5N3O4S.C24H22F6N4O3S.C24H24F6N2O4S.C24H19F5N4O3S2/c1-14-21(29)11-22(37(14)41(39,40)19-7-4-17(28)5-8-19)23(38)9-6-18-10-20(24(30)25(36-18)15-2-3-15)16-12-34-26(35-13-16)27(31,32)33;1-15-22(29)12-24(36(15)40(38,39)21-7-4-19(28)5-8-21)25(37)9-6-20-10-17(11-23(35-20)16-2-3-16)18-13-33-26(34-14-18)27(30,31)32;1-14-21(28)12-22(34(14)39(36,37)19-7-4-17(27)5-8-19)23(35)9-6-18-11-24(33-25(32-18)15-2-3-15)38-13-16-10-20(16)26(29,30)31;1-13-17(26)10-21(34(13)38(36,37)16-6-4-15(25)5-7-16)22(35)8-3-14-9-19(31-12-18(14)27)20-11-23(24(28,29)30)32-33(20)2;1-13-19(26)11-22(32(13)37(34,35)18-5-3-16(25)4-6-18)23(33)7-2-14-10-21(31-12-20(14)27)15-8-17(9-15)36-24(28,29)30;1-13-18(26)9-20(33(13)38(35,36)17-5-3-16(25)4-6-17)21(34)7-2-14-8-19(31-11-15(14)10-30)22-12-32-23(37-22)24(27,28)29/h4-5,7-8,10,12-15,21-22H,2-3,6,9,11H2,1H3;4-5,7-8,10-11,13-16,22,24H,2-3,6,9,12H2,1H3;4-5,7-8,11,14-16,20-22H,2-3,6,9-10,12-13H2,1H3;4-7,9,11-13,17,21H,3,8,10H2,1-2H3;3-6,10,12-13,15,17,19,22H,2,7-9,11H2,1H3;3-6,8,11-13,18,20H,2,7,9H2,1H3/t14-,21+,22-;15-,22+,24-;14-,16-,20+,21+,22-;13-,17+,21-;13-,15?,17?,19+,22-;13-,18+,20-/m000000/s1.

What are the key properties of CID 158118680?

CID 158118680 has a molecular weight of 3434.30 g/mol, XLogP of not available, 48 rotatable bonds, 0 hydrogen bond donors, and 74 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158118680 is sourced from PubChem (CID 158118680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).