1-(3-chloro-2-pyridinyl)-N-[2-[(1-cyano-1-cyclopropylethyl)carbamoyl]-4-iodo-6-methylphenyl]-3-(difluoromethyl)pyrazole-5-carboxamide

C24H20ClF2IN6O2 — CID 25093993

IUPAC1-(3-chloro-2-pyridinyl)-N-[2-[(1-cyano-1-cyclopropylethyl)carbamoyl]-4-iodo-6-methylphenyl]-3-(difluoromethyl)pyrazole-5-carboxamide
SMILESCc1cc(I)cc(C(=O)NC(C)(C#N)C2CC2)c1NC(=O)c1cc(C(F)F)nn1-c1ncccc1Cl
InChIInChI=1S/C24H20ClF2IN6O2/c1-12-8-14(28)9-15(22(35)32-24(2,11-29)13-5-6-13)19(12)31-23(36)18-10-17(20(26)27)33-34(18)21-16(25)4-3-7-30-21/h3-4,7-10,13,20H,5-6H2,1-2H3,(H,31,36)(H,32,35)
InChIKeyLGLNMXNIPCTITM-UHFFFAOYSA-N
MW624.82 g/mol
LogP5.45
Rot. Bonds7

About 1-(3-chloro-2-pyridinyl)-N-[2-[(1-cyano-1-cyclopropylethyl)carbamoyl]-4-iodo-6-methylphenyl]-3-(difluoromethyl)pyrazole-5-carboxamide

1-(3-chloro-2-pyridinyl)-N-[2-[(1-cyano-1-cyclopropylethyl)carbamoyl]-4-iodo-6-methylphenyl]-3-(difluoromethyl)pyrazole-5-carboxamide (PubChem CID 25093993) has the molecular formula C24H20ClF2IN6O2 and a molecular weight of 624.82 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-N-[2-[(1-cyano-1-cyclopropylethyl)carbamoyl]-4-iodo-6-methylphenyl]-3-(difluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(3-chloro-2-pyridinyl)-N-[2-[(1-cyano-1-cyclopropylethyl)carbamoyl]-4-iodo-6-methylphenyl]-3-(difluoromethyl)pyrazole-5-carboxamide
PubChem CID25093993
Molecular FormulaC24H20ClF2IN6O2
Molecular Weight624.82 g/mol
Exact Mass624.03
IUPAC Name1-(3-chloro-2-pyridinyl)-N-[2-[(1-cyano-1-cyclopropylethyl)carbamoyl]-4-iodo-6-methylphenyl]-3-(difluoromethyl)pyrazole-5-carboxamide
SMILESCc1cc(I)cc(C(=O)NC(C)(C#N)C2CC2)c1NC(=O)c1cc(C(F)F)nn1-c1ncccc1Cl
InChIInChI=1S/C24H20ClF2IN6O2/c1-12-8-14(28)9-15(22(35)32-24(2,11-29)13-5-6-13)19(12)31-23(36)18-10-17(20(26)27)33-34(18)21-16(25)4-3-7-30-21/h3-4,7-10,13,20H,5-6H2,1-2H3,(H,31,36)(H,32,35)
InChIKeyLGLNMXNIPCTITM-UHFFFAOYSA-N
XLogP5.45
TPSA112.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.82
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[2-[(1-cyano-1-cyclopropylethyl)carbamoyl]-4-iodo-6-methylphenyl]-3-(difluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[2-[(1-cyano-1-cyclopropylethyl)carbamoyl]-4-iodo-6-methylphenyl]-3-(difluoromethyl)pyrazole-5-carboxamide (CID 25093993) is 1-(3-chloro-2-pyridinyl)-N-[2-[(1-cyano-1-cyclopropylethyl)carbamoyl]-4-iodo-6-methylphenyl]-3-(difluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-(3-chloro-2-pyridinyl)-N-[2-[(1-cyano-1-cyclopropylethyl)carbamoyl]-4-iodo-6-methylphenyl]-3-(difluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-(3-chloro-2-pyridinyl)-N-[2-[(1-cyano-1-cyclopropylethyl)carbamoyl]-4-iodo-6-methylphenyl]-3-(difluoromethyl)pyrazole-5-carboxamide is Cc1cc(I)cc(C(=O)NC(C)(C#N)C2CC2)c1NC(=O)c1cc(C(F)F)nn1-c1ncccc1Cl.
What is the InChIKey of 1-(3-chloro-2-pyridinyl)-N-[2-[(1-cyano-1-cyclopropylethyl)carbamoyl]-4-iodo-6-methylphenyl]-3-(difluoromethyl)pyrazole-5-carboxamide?
The InChIKey is LGLNMXNIPCTITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF2IN6O2/c1-12-8-14(28)9-15(22(35)32-24(2,11-29)13-5-6-13)19(12)31-23(36)18-10-17(20(26)27)33-34(18)21-16(25)4-3-7-30-21/h3-4,7-10,13,20H,5-6H2,1-2H3,(H,31,36)(H,32,35).
What are the key properties of 1-(3-chloro-2-pyridinyl)-N-[2-[(1-cyano-1-cyclopropylethyl)carbamoyl]-4-iodo-6-methylphenyl]-3-(difluoromethyl)pyrazole-5-carboxamide?
1-(3-chloro-2-pyridinyl)-N-[2-[(1-cyano-1-cyclopropylethyl)carbamoyl]-4-iodo-6-methylphenyl]-3-(difluoromethyl)pyrazole-5-carboxamide has a molecular weight of 624.82 g/mol, XLogP of 5.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-pyridinyl)-N-[2-[(1-cyano-1-cyclopropylethyl)carbamoyl]-4-iodo-6-methylphenyl]-3-(difluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 25093993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).