(2S,4R)-N-[[2-[1-[1-[4-[5-(4-amino-4-methylpiperidin-1-yl)-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]oxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

C53H68ClN13O6S2 — CID 171525663

About (2S,4R)-N-[[2-[1-[1-[4-[5-(4-amino-4-methylpiperidin-1-yl)-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]oxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-N-[[2-[1-[1-[4-[5-(4-amino-4-methylpiperidin-1-yl)-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]oxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 171525663) has the molecular formula C53H68ClN13O6S2 and a molecular weight of 1082.80 g/mol. Its IUPAC name is (2S,4R)-N-[[2-[1-[1-[4-[5-(4-amino-4-methylpiperidin-1-yl)-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]oxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[[2-[1-[1-[4-[5-(4-amino-4-methylpiperidin-1-yl)-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]oxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 171525663
• Molecular Formula: C53H68ClN13O6S2
• Molecular Weight: 1082.80 g/mol
• Exact Mass: 1081.45
• IUPAC Name: (2S,4R)-N-[[2-[1-[1-[4-[5-(4-amino-4-methylpiperidin-1-yl)-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]oxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)n2cc(C3CC3)nn2)c(OC2CCN(C(=O)C3CCN(c4nccc(Sc5cnc(N6CCC(C)(N)CC6)c(CO)n5)c4Cl)CC3)CC2)c1
• InChI: InChI=1S/C53H68ClN13O6S2/c1-31(2)46(67-28-39(61-62-67)33-5-6-33)52(72)66-27-37(69)24-41(66)50(70)58-25-36-8-7-35(47-32(3)59-30-74-47)23-42(36)73-38-12-19-65(20-13-38)51(71)34-10-17-63(18-11-34)49-45(54)43(9-16-56-49)75-44-26-57-48(40(29-68)60-44)64-21-14-53(4,55)15-22-64/h7-9,16,23,26,28,30-31,33-34,37-38,41,46,68-69H,5-6,10-15,17-22,24-25,27,29,55H2,1-4H3,(H,58,70)/t37-,41+,46+/m1/s1
• InChIKey: OPIISCNEAJLOQH-YOUCNLHWSA-N
• XLogP: 6.15
• TPSA: 234.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1082.80
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[[2-[1-[1-[4-[5-(4-amino-4-methylpiperidin-1-yl)-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]oxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[[2-[1-[1-[4-[5-(4-amino-4-methylpiperidin-1-yl)-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]oxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (CID 171525663) is (2S,4R)-N-[[2-[1-[1-[4-[5-(4-amino-4-methylpiperidin-1-yl)-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]oxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[[2-[1-[1-[4-[5-(4-amino-4-methylpiperidin-1-yl)-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]oxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[[2-[1-[1-[4-[5-(4-amino-4-methylpiperidin-1-yl)-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]oxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)n2cc(C3CC3)nn2)c(OC2CCN(C(=O)C3CCN(c4nccc(Sc5cnc(N6CCC(C)(N)CC6)c(CO)n5)c4Cl)CC3)CC2)c1.

What is the InChIKey of (2S,4R)-N-[[2-[1-[1-[4-[5-(4-amino-4-methylpiperidin-1-yl)-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]oxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is OPIISCNEAJLOQH-YOUCNLHWSA-N. The full InChI is InChI=1S/C53H68ClN13O6S2/c1-31(2)46(67-28-39(61-62-67)33-5-6-33)52(72)66-27-37(69)24-41(66)50(70)58-25-36-8-7-35(47-32(3)59-30-74-47)23-42(36)73-38-12-19-65(20-13-38)51(71)34-10-17-63(18-11-34)49-45(54)43(9-16-56-49)75-44-26-57-48(40(29-68)60-44)64-21-14-53(4,55)15-22-64/h7-9,16,23,26,28,30-31,33-34,37-38,41,46,68-69H,5-6,10-15,17-22,24-25,27,29,55H2,1-4H3,(H,58,70)/t37-,41+,46+/m1/s1.

What are the key properties of (2S,4R)-N-[[2-[1-[1-[4-[5-(4-amino-4-methylpiperidin-1-yl)-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]oxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

(2S,4R)-N-[[2-[1-[1-[4-[5-(4-amino-4-methylpiperidin-1-yl)-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]oxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 1082.80 g/mol, XLogP of 6.15, 16 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[[2-[1-[1-[4-[5-(4-amino-4-methylpiperidin-1-yl)-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]oxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 171525663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).