(2S,4R)-N-[(1S)-3-[4-[1-[4-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-4-fluoropiperidine-4-carbonyl]piperazin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide

C53H70ClFN14O5S2 — CID 177224387

About (2S,4R)-N-[(1S)-3-[4-[1-[4-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-4-fluoropiperidine-4-carbonyl]piperazin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]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-(aminomethyl)-4-methylpiperidin-1-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-4-fluoropiperidine-4-carbonyl]piperazin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide (PubChem CID 177224387) has the molecular formula C53H70ClFN14O5S2 and a molecular weight of 1101.82 g/mol. Its IUPAC name is (2S,4R)-N-[(1S)-3-[4-[1-[4-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-4-fluoropiperidine-4-carbonyl]piperazin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]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-(aminomethyl)-4-methylpiperidin-1-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-4-fluoropiperidine-4-carbonyl]piperazin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 177224387
• Molecular Formula: C53H70ClFN14O5S2
• Molecular Weight: 1101.82 g/mol
• Exact Mass: 1100.48
• IUPAC Name: (2S,4R)-N-[(1S)-3-[4-[1-[4-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-4-fluoropiperidine-4-carbonyl]piperazin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide
• SMILES: Cc1cn([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CCN2CCN(C(=O)C3(F)CCN(c4nccc(Sc5cnc(N6CCC(C)(CN)CC6)c(CO)n5)c4Cl)CC3)CC2)c2ccc(-c3scnc3C)cc2)C(C)C)nn1
• InChI: InChI=1S/C53H70ClFN14O5S2/c1-33(2)45(69-28-34(3)62-63-69)50(73)68-29-38(71)26-41(68)49(72)61-39(36-6-8-37(9-7-36)46-35(4)59-32-75-46)11-17-64-22-24-67(25-23-64)51(74)53(55)14-20-66(21-15-53)48-44(54)42(10-16-57-48)76-43-27-58-47(40(30-70)60-43)65-18-12-52(5,31-56)13-19-65/h6-10,16,27-28,32-33,38-39,41,45,70-71H,11-15,17-26,29-31,56H2,1-5H3,(H,61,72)/t38-,39+,41+,45+/m1/s1
• InChIKey: INDJRSIMMIABCR-MCGGVZFQSA-N
• XLogP: 5.62
• TPSA: 228.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1101.82
LogP ≤ 5	5.62
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-(aminomethyl)-4-methylpiperidin-1-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-4-fluoropiperidine-4-carbonyl]piperazin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]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-(aminomethyl)-4-methylpiperidin-1-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-4-fluoropiperidine-4-carbonyl]piperazin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide (CID 177224387) is (2S,4R)-N-[(1S)-3-[4-[1-[4-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-4-fluoropiperidine-4-carbonyl]piperazin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]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-(aminomethyl)-4-methylpiperidin-1-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-4-fluoropiperidine-4-carbonyl]piperazin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]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-(aminomethyl)-4-methylpiperidin-1-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-4-fluoropiperidine-4-carbonyl]piperazin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide is Cc1cn([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CCN2CCN(C(=O)C3(F)CCN(c4nccc(Sc5cnc(N6CCC(C)(CN)CC6)c(CO)n5)c4Cl)CC3)CC2)c2ccc(-c3scnc3C)cc2)C(C)C)nn1.

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

The InChIKey is INDJRSIMMIABCR-MCGGVZFQSA-N. The full InChI is InChI=1S/C53H70ClFN14O5S2/c1-33(2)45(69-28-34(3)62-63-69)50(73)68-29-38(71)26-41(68)49(72)61-39(36-6-8-37(9-7-36)46-35(4)59-32-75-46)11-17-64-22-24-67(25-23-64)51(74)53(55)14-20-66(21-15-53)48-44(54)42(10-16-57-48)76-43-27-58-47(40(30-70)60-43)65-18-12-52(5,31-56)13-19-65/h6-10,16,27-28,32-33,38-39,41,45,70-71H,11-15,17-26,29-31,56H2,1-5H3,(H,61,72)/t38-,39+,41+,45+/m1/s1.

What are the key properties of (2S,4R)-N-[(1S)-3-[4-[1-[4-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-4-fluoropiperidine-4-carbonyl]piperazin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]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-(aminomethyl)-4-methylpiperidin-1-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-4-fluoropiperidine-4-carbonyl]piperazin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 1101.82 g/mol, XLogP of 5.62, 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-(aminomethyl)-4-methylpiperidin-1-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-4-fluoropiperidine-4-carbonyl]piperazin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 177224387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).