methyl N-[[2-[[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]-N-methylcarbamate

C26H22Cl2F4N8O4 — CID 58477749

About methyl N-[[2-[[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]-N-methylcarbamate

methyl N-[[2-[[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]-N-methylcarbamate (PubChem CID 58477749) has the molecular formula C26H22Cl2F4N8O4 and a molecular weight of 657.41 g/mol. Its IUPAC name is methyl N-[[2-[[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]-N-methylcarbamate.

Molecular Properties

• Compound Name: methyl N-[[2-[[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]-N-methylcarbamate
• PubChem CID: 58477749
• Molecular Formula: C26H22Cl2F4N8O4
• Molecular Weight: 657.41 g/mol
• Exact Mass: 656.11
• IUPAC Name: methyl N-[[2-[[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]-N-methylcarbamate
• SMILES: COC(=O)N(C)NC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(Cn2nc(C(F)F)cc2C(F)F)nn1-c1ncccc1Cl
• InChI: InChI=1S/C26H22Cl2F4N8O4/c1-12-7-13(27)8-15(24(41)37-38(2)26(43)44-3)20(12)34-25(42)19-9-14(35-40(19)23-16(28)5-4-6-33-23)11-39-18(22(31)32)10-17(36-39)21(29)30/h4-10,21-22H,11H2,1-3H3,(H,34,42)(H,37,41)
• InChIKey: HYELWWCFRUWDQG-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 136.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.41
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[[2-[[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]-N-methylcarbamate?

The IUPAC name of methyl N-[[2-[[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]-N-methylcarbamate (CID 58477749) is methyl N-[[2-[[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]-N-methylcarbamate.

What is the SMILES notation for methyl N-[[2-[[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]-N-methylcarbamate?

The canonical SMILES for methyl N-[[2-[[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]-N-methylcarbamate is COC(=O)N(C)NC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(Cn2nc(C(F)F)cc2C(F)F)nn1-c1ncccc1Cl.

What is the InChIKey of methyl N-[[2-[[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]-N-methylcarbamate?

The InChIKey is HYELWWCFRUWDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2F4N8O4/c1-12-7-13(27)8-15(24(41)37-38(2)26(43)44-3)20(12)34-25(42)19-9-14(35-40(19)23-16(28)5-4-6-33-23)11-39-18(22(31)32)10-17(36-39)21(29)30/h4-10,21-22H,11H2,1-3H3,(H,34,42)(H,37,41).

What are the key properties of methyl N-[[2-[[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]-N-methylcarbamate?

methyl N-[[2-[[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]-N-methylcarbamate has a molecular weight of 657.41 g/mol, XLogP of 5.60, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[[2-[[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]-N-methylcarbamate is sourced from PubChem (CID 58477749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).