N-[3-[[4-(6-chloro-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(difluoromethoxy)benzamide

C24H18ClF2N5O2 — CID 86609757

IUPACN-[3-[[4-(6-chloro-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(difluoromethoxy)benzamide
SMILESCc1ccc(NC(=O)c2cccc(OC(F)F)c2)cc1Nc1nccc(-c2ccc(Cl)nc2)n1
InChIInChI=1S/C24H18ClF2N5O2/c1-14-5-7-17(30-22(33)15-3-2-4-18(11-15)34-23(26)27)12-20(14)32-24-28-10-9-19(31-24)16-6-8-21(25)29-13-16/h2-13,23H,1H3,(H,30,33)(H,28,31,32)
InChIKeyMKPIWSZRJCUAQP-UHFFFAOYSA-N
MW481.89 g/mol
LogP6.10
Rot. Bonds7

About N-[3-[[4-(6-chloro-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(difluoromethoxy)benzamide

N-[3-[[4-(6-chloro-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(difluoromethoxy)benzamide (PubChem CID 86609757) has the molecular formula C24H18ClF2N5O2 and a molecular weight of 481.89 g/mol. Its IUPAC name is N-[3-[[4-(6-chloro-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(difluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[3-[[4-(6-chloro-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(difluoromethoxy)benzamide
PubChem CID86609757
Molecular FormulaC24H18ClF2N5O2
Molecular Weight481.89 g/mol
Exact Mass481.11
IUPAC NameN-[3-[[4-(6-chloro-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(difluoromethoxy)benzamide
SMILESCc1ccc(NC(=O)c2cccc(OC(F)F)c2)cc1Nc1nccc(-c2ccc(Cl)nc2)n1
InChIInChI=1S/C24H18ClF2N5O2/c1-14-5-7-17(30-22(33)15-3-2-4-18(11-15)34-23(26)27)12-20(14)32-24-28-10-9-19(31-24)16-6-8-21(25)29-13-16/h2-13,23H,1H3,(H,30,33)(H,28,31,32)
InChIKeyMKPIWSZRJCUAQP-UHFFFAOYSA-N
XLogP6.10
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.89
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(6-chloro-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(difluoromethoxy)benzamide?
The IUPAC name of N-[3-[[4-(6-chloro-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(difluoromethoxy)benzamide (CID 86609757) is N-[3-[[4-(6-chloro-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(difluoromethoxy)benzamide.
What is the SMILES notation for N-[3-[[4-(6-chloro-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(difluoromethoxy)benzamide?
The canonical SMILES for N-[3-[[4-(6-chloro-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(difluoromethoxy)benzamide is Cc1ccc(NC(=O)c2cccc(OC(F)F)c2)cc1Nc1nccc(-c2ccc(Cl)nc2)n1.
What is the InChIKey of N-[3-[[4-(6-chloro-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(difluoromethoxy)benzamide?
The InChIKey is MKPIWSZRJCUAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF2N5O2/c1-14-5-7-17(30-22(33)15-3-2-4-18(11-15)34-23(26)27)12-20(14)32-24-28-10-9-19(31-24)16-6-8-21(25)29-13-16/h2-13,23H,1H3,(H,30,33)(H,28,31,32).
What are the key properties of N-[3-[[4-(6-chloro-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(difluoromethoxy)benzamide?
N-[3-[[4-(6-chloro-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(difluoromethoxy)benzamide has a molecular weight of 481.89 g/mol, XLogP of 6.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(6-chloro-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(difluoromethoxy)benzamide is sourced from PubChem (CID 86609757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).