2-[[(2R)-butan-2-yl]-ethylamino]-6-(4-chloro-3-propoxyphenyl)-N-[[6-(pent-4-enoylamino)-2-pyridinyl]sulfonyl]pyridine-3-carboxamide

C31H38ClN5O5S — CID 131990161

About 2-[[(2R)-butan-2-yl]-ethylamino]-6-(4-chloro-3-propoxyphenyl)-N-[[6-(pent-4-enoylamino)-2-pyridinyl]sulfonyl]pyridine-3-carboxamide

2-[[(2R)-butan-2-yl]-ethylamino]-6-(4-chloro-3-propoxyphenyl)-N-[[6-(pent-4-enoylamino)-2-pyridinyl]sulfonyl]pyridine-3-carboxamide (PubChem CID 131990161) has the molecular formula C31H38ClN5O5S and a molecular weight of 628.20 g/mol. Its IUPAC name is 2-[[(2R)-butan-2-yl]-ethylamino]-6-(4-chloro-3-propoxyphenyl)-N-[[6-(pent-4-enoylamino)-2-pyridinyl]sulfonyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[[(2R)-butan-2-yl]-ethylamino]-6-(4-chloro-3-propoxyphenyl)-N-[[6-(pent-4-enoylamino)-2-pyridinyl]sulfonyl]pyridine-3-carboxamide
• PubChem CID: 131990161
• Molecular Formula: C31H38ClN5O5S
• Molecular Weight: 628.20 g/mol
• Exact Mass: 627.23
• IUPAC Name: 2-[[(2R)-butan-2-yl]-ethylamino]-6-(4-chloro-3-propoxyphenyl)-N-[[6-(pent-4-enoylamino)-2-pyridinyl]sulfonyl]pyridine-3-carboxamide
• SMILES: C=CCCC(=O)Nc1cccc(S(=O)(=O)NC(=O)c2ccc(-c3ccc(Cl)c(OCCC)c3)nc2N(CC)[C@H](C)CC)n1
• InChI: InChI=1S/C31H38ClN5O5S/c1-6-10-13-28(38)34-27-12-11-14-29(35-27)43(40,41)36-31(39)23-16-18-25(33-30(23)37(9-4)21(5)8-3)22-15-17-24(32)26(20-22)42-19-7-2/h6,11-12,14-18,20-21H,1,7-10,13,19H2,2-5H3,(H,36,39)(H,34,35,38)/t21-/m1/s1
• InChIKey: ZXGRPECSYODORL-OAQYLSRUSA-N
• XLogP: 6.23
• TPSA: 130.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.20
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-butan-2-yl]-ethylamino]-6-(4-chloro-3-propoxyphenyl)-N-[[6-(pent-4-enoylamino)-2-pyridinyl]sulfonyl]pyridine-3-carboxamide?

The IUPAC name of 2-[[(2R)-butan-2-yl]-ethylamino]-6-(4-chloro-3-propoxyphenyl)-N-[[6-(pent-4-enoylamino)-2-pyridinyl]sulfonyl]pyridine-3-carboxamide (CID 131990161) is 2-[[(2R)-butan-2-yl]-ethylamino]-6-(4-chloro-3-propoxyphenyl)-N-[[6-(pent-4-enoylamino)-2-pyridinyl]sulfonyl]pyridine-3-carboxamide.

What is the SMILES notation for 2-[[(2R)-butan-2-yl]-ethylamino]-6-(4-chloro-3-propoxyphenyl)-N-[[6-(pent-4-enoylamino)-2-pyridinyl]sulfonyl]pyridine-3-carboxamide?

The canonical SMILES for 2-[[(2R)-butan-2-yl]-ethylamino]-6-(4-chloro-3-propoxyphenyl)-N-[[6-(pent-4-enoylamino)-2-pyridinyl]sulfonyl]pyridine-3-carboxamide is C=CCCC(=O)Nc1cccc(S(=O)(=O)NC(=O)c2ccc(-c3ccc(Cl)c(OCCC)c3)nc2N(CC)[C@H](C)CC)n1.

What is the InChIKey of 2-[[(2R)-butan-2-yl]-ethylamino]-6-(4-chloro-3-propoxyphenyl)-N-[[6-(pent-4-enoylamino)-2-pyridinyl]sulfonyl]pyridine-3-carboxamide?

The InChIKey is ZXGRPECSYODORL-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H38ClN5O5S/c1-6-10-13-28(38)34-27-12-11-14-29(35-27)43(40,41)36-31(39)23-16-18-25(33-30(23)37(9-4)21(5)8-3)22-15-17-24(32)26(20-22)42-19-7-2/h6,11-12,14-18,20-21H,1,7-10,13,19H2,2-5H3,(H,36,39)(H,34,35,38)/t21-/m1/s1.

What are the key properties of 2-[[(2R)-butan-2-yl]-ethylamino]-6-(4-chloro-3-propoxyphenyl)-N-[[6-(pent-4-enoylamino)-2-pyridinyl]sulfonyl]pyridine-3-carboxamide?

2-[[(2R)-butan-2-yl]-ethylamino]-6-(4-chloro-3-propoxyphenyl)-N-[[6-(pent-4-enoylamino)-2-pyridinyl]sulfonyl]pyridine-3-carboxamide has a molecular weight of 628.20 g/mol, XLogP of 6.23, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-butan-2-yl]-ethylamino]-6-(4-chloro-3-propoxyphenyl)-N-[[6-(pent-4-enoylamino)-2-pyridinyl]sulfonyl]pyridine-3-carboxamide is sourced from PubChem (CID 131990161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).