4-[(2-chloro-6-methylbenzoyl)amino]-N-[(3R)-1-[[3-(prop-2-enoylamino)phenyl]methyl]pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide

C26H27ClN6O3 — CID 159780918

About 4-[(2-chloro-6-methylbenzoyl)amino]-N-[(3R)-1-[[3-(prop-2-enoylamino)phenyl]methyl]pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide

4-[(2-chloro-6-methylbenzoyl)amino]-N-[(3R)-1-[[3-(prop-2-enoylamino)phenyl]methyl]pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide (PubChem CID 159780918) has the molecular formula C26H27ClN6O3 and a molecular weight of 506.99 g/mol. Its IUPAC name is 4-[(2-chloro-6-methylbenzoyl)amino]-N-[(3R)-1-[[3-(prop-2-enoylamino)phenyl]methyl]pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 4-[(2-chloro-6-methylbenzoyl)amino]-N-[(3R)-1-[[3-(prop-2-enoylamino)phenyl]methyl]pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide
• PubChem CID: 159780918
• Molecular Formula: C26H27ClN6O3
• Molecular Weight: 506.99 g/mol
• Exact Mass: 506.18
• IUPAC Name: 4-[(2-chloro-6-methylbenzoyl)amino]-N-[(3R)-1-[[3-(prop-2-enoylamino)phenyl]methyl]pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide
• SMILES: C=CC(=O)Nc1cccc(CN2CC[C@@H](NC(=O)c3[nH]ncc3NC(=O)c3c(C)cccc3Cl)C2)c1
• InChI: InChI=1S/C26H27ClN6O3/c1-3-22(34)29-18-8-5-7-17(12-18)14-33-11-10-19(15-33)30-26(36)24-21(13-28-32-24)31-25(35)23-16(2)6-4-9-20(23)27/h3-9,12-13,19H,1,10-11,14-15H2,2H3,(H,28,32)(H,29,34)(H,30,36)(H,31,35)/t19-/m1/s1
• InChIKey: KSUIMLDQTSOAIY-LJQANCHMSA-N
• XLogP: 3.75
• TPSA: 119.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.99
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-6-methylbenzoyl)amino]-N-[(3R)-1-[[3-(prop-2-enoylamino)phenyl]methyl]pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide?

The IUPAC name of 4-[(2-chloro-6-methylbenzoyl)amino]-N-[(3R)-1-[[3-(prop-2-enoylamino)phenyl]methyl]pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide (CID 159780918) is 4-[(2-chloro-6-methylbenzoyl)amino]-N-[(3R)-1-[[3-(prop-2-enoylamino)phenyl]methyl]pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide.

What is the SMILES notation for 4-[(2-chloro-6-methylbenzoyl)amino]-N-[(3R)-1-[[3-(prop-2-enoylamino)phenyl]methyl]pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide?

The canonical SMILES for 4-[(2-chloro-6-methylbenzoyl)amino]-N-[(3R)-1-[[3-(prop-2-enoylamino)phenyl]methyl]pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide is C=CC(=O)Nc1cccc(CN2CC[C@@H](NC(=O)c3[nH]ncc3NC(=O)c3c(C)cccc3Cl)C2)c1.

What is the InChIKey of 4-[(2-chloro-6-methylbenzoyl)amino]-N-[(3R)-1-[[3-(prop-2-enoylamino)phenyl]methyl]pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide?

The InChIKey is KSUIMLDQTSOAIY-LJQANCHMSA-N. The full InChI is InChI=1S/C26H27ClN6O3/c1-3-22(34)29-18-8-5-7-17(12-18)14-33-11-10-19(15-33)30-26(36)24-21(13-28-32-24)31-25(35)23-16(2)6-4-9-20(23)27/h3-9,12-13,19H,1,10-11,14-15H2,2H3,(H,28,32)(H,29,34)(H,30,36)(H,31,35)/t19-/m1/s1.

What are the key properties of 4-[(2-chloro-6-methylbenzoyl)amino]-N-[(3R)-1-[[3-(prop-2-enoylamino)phenyl]methyl]pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide?

4-[(2-chloro-6-methylbenzoyl)amino]-N-[(3R)-1-[[3-(prop-2-enoylamino)phenyl]methyl]pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide has a molecular weight of 506.99 g/mol, XLogP of 3.75, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-chloro-6-methylbenzoyl)amino]-N-[(3R)-1-[[3-(prop-2-enoylamino)phenyl]methyl]pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 159780918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).