(2S,4R)-1-[(2R)-2-[3-[4-[2-[1-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C53H59F3N10O4S — CID 165371538

About (2S,4R)-1-[(2R)-2-[3-[4-[2-[1-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2R)-2-[3-[4-[2-[1-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 165371538) has the molecular formula C53H59F3N10O4S and a molecular weight of 989.18 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-2-[3-[4-[2-[1-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2R)-2-[3-[4-[2-[1-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 165371538
• Molecular Formula: C53H59F3N10O4S
• Molecular Weight: 989.18 g/mol
• Exact Mass: 988.44
• IUPAC Name: (2S,4R)-1-[(2R)-2-[3-[4-[2-[1-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(N3CCN(CCC4CCN(c5ncc(-c6ccc7c8cnccc8n(C(F)F)c7c6)cc5F)CC4)CC3)no2)C(C)C)cc1
• InChI: InChI=1S/C53H59F3N10O4S/c1-31(2)48(52(69)65-29-39(67)25-45(65)51(68)60-32(3)35-5-7-36(8-6-35)49-33(4)59-30-71-49)46-26-47(61-70-46)63-21-19-62(20-22-63)16-12-34-13-17-64(18-14-34)50-42(54)23-38(27-58-50)37-9-10-40-41-28-57-15-11-43(41)66(53(55)56)44(40)24-37/h5-11,15,23-24,26-28,30-32,34,39,45,48,53,67H,12-14,16-22,25,29H2,1-4H3,(H,60,68)/t32-,39+,45-,48+/m0/s1
• InChIKey: REELLDUTKDUJOV-LUHBVUEHSA-N
• XLogP: 9.21
• TPSA: 148.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	989.18
LogP ≤ 5	9.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2R)-2-[3-[4-[2-[1-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2R)-2-[3-[4-[2-[1-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 165371538) is (2S,4R)-1-[(2R)-2-[3-[4-[2-[1-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2R)-2-[3-[4-[2-[1-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2R)-2-[3-[4-[2-[1-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(N3CCN(CCC4CCN(c5ncc(-c6ccc7c8cnccc8n(C(F)F)c7c6)cc5F)CC4)CC3)no2)C(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2R)-2-[3-[4-[2-[1-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is REELLDUTKDUJOV-LUHBVUEHSA-N. The full InChI is InChI=1S/C53H59F3N10O4S/c1-31(2)48(52(69)65-29-39(67)25-45(65)51(68)60-32(3)35-5-7-36(8-6-35)49-33(4)59-30-71-49)46-26-47(61-70-46)63-21-19-62(20-22-63)16-12-34-13-17-64(18-14-34)50-42(54)23-38(27-58-50)37-9-10-40-41-28-57-15-11-43(41)66(53(55)56)44(40)24-37/h5-11,15,23-24,26-28,30-32,34,39,45,48,53,67H,12-14,16-22,25,29H2,1-4H3,(H,60,68)/t32-,39+,45-,48+/m0/s1.

What are the key properties of (2S,4R)-1-[(2R)-2-[3-[4-[2-[1-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2R)-2-[3-[4-[2-[1-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 989.18 g/mol, XLogP of 9.21, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2R)-2-[3-[4-[2-[1-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165371538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).