(2S,4R)-N-[[2-[2-[1-[1-[4-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

C55H73ClFN11O6S2 — CID 171525738

About (2S,4R)-N-[[2-[2-[1-[1-[4-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-N-[[2-[2-[1-[1-[4-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 171525738) has the molecular formula C55H73ClFN11O6S2 and a molecular weight of 1102.84 g/mol. Its IUPAC name is (2S,4R)-N-[[2-[2-[1-[1-[4-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[[2-[2-[1-[1-[4-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 171525738
• Molecular Formula: C55H73ClFN11O6S2
• Molecular Weight: 1102.84 g/mol
• Exact Mass: 1101.49
• IUPAC Name: (2S,4R)-N-[[2-[2-[1-[1-[4-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c(OCCC2CCN(C(=O)C3CCN(c4nccc(Sc5cnc(N6CCC(C)(CN)CC6)cn5)c4Cl)CC3)CC2)c1
• InChI: InChI=1S/C55H73ClFN11O6S2/c1-34-46(75-33-63-34)37-6-7-38(28-62-49(70)40-27-39(69)31-68(40)51(72)47(53(2,3)4)64-52(73)55(57)14-15-55)41(26-37)74-25-13-35-9-19-67(20-10-35)50(71)36-11-21-66(22-12-36)48-45(56)42(8-18-59-48)76-44-30-60-43(29-61-44)65-23-16-54(5,32-58)17-24-65/h6-8,18,26,29-30,33,35-36,39-40,47,69H,9-17,19-25,27-28,31-32,58H2,1-5H3,(H,62,70)(H,64,73)/t39-,40+,47-/m1/s1
• InChIKey: RDUCLAIATJMGMO-XLJMELHVSA-N
• XLogP: 7.21
• TPSA: 212.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1102.84
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[[2-[2-[1-[1-[4-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[[2-[2-[1-[1-[4-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (CID 171525738) is (2S,4R)-N-[[2-[2-[1-[1-[4-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[[2-[2-[1-[1-[4-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[[2-[2-[1-[1-[4-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c(OCCC2CCN(C(=O)C3CCN(c4nccc(Sc5cnc(N6CCC(C)(CN)CC6)cn5)c4Cl)CC3)CC2)c1.

What is the InChIKey of (2S,4R)-N-[[2-[2-[1-[1-[4-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is RDUCLAIATJMGMO-XLJMELHVSA-N. The full InChI is InChI=1S/C55H73ClFN11O6S2/c1-34-46(75-33-63-34)37-6-7-38(28-62-49(70)40-27-39(69)31-68(40)51(72)47(53(2,3)4)64-52(73)55(57)14-15-55)41(26-37)74-25-13-35-9-19-67(20-10-35)50(71)36-11-21-66(22-12-36)48-45(56)42(8-18-59-48)76-44-30-60-43(29-61-44)65-23-16-54(5,32-58)17-24-65/h6-8,18,26,29-30,33,35-36,39-40,47,69H,9-17,19-25,27-28,31-32,58H2,1-5H3,(H,62,70)(H,64,73)/t39-,40+,47-/m1/s1.

What are the key properties of (2S,4R)-N-[[2-[2-[1-[1-[4-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

(2S,4R)-N-[[2-[2-[1-[1-[4-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 1102.84 g/mol, XLogP of 7.21, 17 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[[2-[2-[1-[1-[4-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 171525738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).