(2S,4R)-N-[(1S)-3-[4-[1-[4-[5-(4-amino-4-methylpiperidin-1-yl)-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperazin-1-yl]-1-[4-(2-ethylpyrazol-3-yl)-3-fluorophenyl]propyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide

C53H71ClFN15O5S — CID 177224465

About (2S,4R)-N-[(1S)-3-[4-[1-[4-[5-(4-amino-4-methylpiperidin-1-yl)-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperazin-1-yl]-1-[4-(2-ethylpyrazol-3-yl)-3-fluorophenyl]propyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(1S)-3-[4-[1-[4-[5-(4-amino-4-methylpiperidin-1-yl)-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperazin-1-yl]-1-[4-(2-ethylpyrazol-3-yl)-3-fluorophenyl]propyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide (PubChem CID 177224465) has the molecular formula C53H71ClFN15O5S and a molecular weight of 1084.77 g/mol. Its IUPAC name is (2S,4R)-N-[(1S)-3-[4-[1-[4-[5-(4-amino-4-methylpiperidin-1-yl)-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperazin-1-yl]-1-[4-(2-ethylpyrazol-3-yl)-3-fluorophenyl]propyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(1S)-3-[4-[1-[4-[5-(4-amino-4-methylpiperidin-1-yl)-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperazin-1-yl]-1-[4-(2-ethylpyrazol-3-yl)-3-fluorophenyl]propyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 177224465
• Molecular Formula: C53H71ClFN15O5S
• Molecular Weight: 1084.77 g/mol
• Exact Mass: 1083.52
• IUPAC Name: (2S,4R)-N-[(1S)-3-[4-[1-[4-[5-(4-amino-4-methylpiperidin-1-yl)-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperazin-1-yl]-1-[4-(2-ethylpyrazol-3-yl)-3-fluorophenyl]propyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide
• SMILES: CCn1nccc1-c1ccc([C@H](CCN2CCN(C(=O)C3CCN(c4nccc(Sc5cnc(N6CCC(C)(N)CC6)c(CO)n5)c4Cl)CC3)CC2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)n2cc(C)nn2)cc1F
• InChI: InChI=1S/C53H71ClFN15O5S/c1-6-69-42(9-17-59-69)38-8-7-36(27-39(38)55)40(61-50(73)43-28-37(72)31-68(43)52(75)47(33(2)3)70-30-34(4)62-63-70)13-18-64-23-25-67(26-24-64)51(74)35-11-19-65(20-12-35)49-46(54)44(10-16-57-49)76-45-29-58-48(41(32-71)60-45)66-21-14-53(5,56)15-22-66/h7-10,16-17,27,29-30,33,35,37,40,43,47,71-72H,6,11-15,18-26,28,31-32,56H2,1-5H3,(H,61,73)/t37-,40+,43+,47+/m1/s1
• InChIKey: URYPWJBAYRTRIZ-SAXVKJHDSA-N
• XLogP: 4.88
• TPSA: 233.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1084.77
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1S)-3-[4-[1-[4-[5-(4-amino-4-methylpiperidin-1-yl)-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperazin-1-yl]-1-[4-(2-ethylpyrazol-3-yl)-3-fluorophenyl]propyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(1S)-3-[4-[1-[4-[5-(4-amino-4-methylpiperidin-1-yl)-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperazin-1-yl]-1-[4-(2-ethylpyrazol-3-yl)-3-fluorophenyl]propyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide (CID 177224465) is (2S,4R)-N-[(1S)-3-[4-[1-[4-[5-(4-amino-4-methylpiperidin-1-yl)-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperazin-1-yl]-1-[4-(2-ethylpyrazol-3-yl)-3-fluorophenyl]propyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[(1S)-3-[4-[1-[4-[5-(4-amino-4-methylpiperidin-1-yl)-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperazin-1-yl]-1-[4-(2-ethylpyrazol-3-yl)-3-fluorophenyl]propyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[(1S)-3-[4-[1-[4-[5-(4-amino-4-methylpiperidin-1-yl)-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperazin-1-yl]-1-[4-(2-ethylpyrazol-3-yl)-3-fluorophenyl]propyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide is CCn1nccc1-c1ccc([C@H](CCN2CCN(C(=O)C3CCN(c4nccc(Sc5cnc(N6CCC(C)(N)CC6)c(CO)n5)c4Cl)CC3)CC2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)n2cc(C)nn2)cc1F.

What is the InChIKey of (2S,4R)-N-[(1S)-3-[4-[1-[4-[5-(4-amino-4-methylpiperidin-1-yl)-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperazin-1-yl]-1-[4-(2-ethylpyrazol-3-yl)-3-fluorophenyl]propyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide?

The InChIKey is URYPWJBAYRTRIZ-SAXVKJHDSA-N. The full InChI is InChI=1S/C53H71ClFN15O5S/c1-6-69-42(9-17-59-69)38-8-7-36(27-39(38)55)40(61-50(73)43-28-37(72)31-68(43)52(75)47(33(2)3)70-30-34(4)62-63-70)13-18-64-23-25-67(26-24-64)51(74)35-11-19-65(20-12-35)49-46(54)44(10-16-57-49)76-45-29-58-48(41(32-71)60-45)66-21-14-53(5,56)15-22-66/h7-10,16-17,27,29-30,33,35,37,40,43,47,71-72H,6,11-15,18-26,28,31-32,56H2,1-5H3,(H,61,73)/t37-,40+,43+,47+/m1/s1.

What are the key properties of (2S,4R)-N-[(1S)-3-[4-[1-[4-[5-(4-amino-4-methylpiperidin-1-yl)-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperazin-1-yl]-1-[4-(2-ethylpyrazol-3-yl)-3-fluorophenyl]propyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide?

(2S,4R)-N-[(1S)-3-[4-[1-[4-[5-(4-amino-4-methylpiperidin-1-yl)-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperazin-1-yl]-1-[4-(2-ethylpyrazol-3-yl)-3-fluorophenyl]propyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 1084.77 g/mol, XLogP of 4.88, 17 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(1S)-3-[4-[1-[4-[5-(4-amino-4-methylpiperidin-1-yl)-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperazin-1-yl]-1-[4-(2-ethylpyrazol-3-yl)-3-fluorophenyl]propyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 177224465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).