N-[4-[2-[[3-(5-acetamido-4-methyl-2-pyridinyl)-5-fluoro-4-methylbenzoyl]amino]cyclopropyl]-2-methylbutan-2-yl]-6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]pyridine-3-carboxamide

C41H44F2N6O4 — CID 135293952

IUPACN-[4-[2-[[3-(5-acetamido-4-methyl-2-pyridinyl)-5-fluoro-4-methylbenzoyl]amino]cyclopropyl]-2-methylbutan-2-yl]-6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]pyridine-3-carboxamide
SMILESCC(=O)Nc1cnc(-c2cc(C(=O)NC3CC3CCC(C)(C)NC(=O)c3ccc(-c4cc(C(=O)NC5CC5)cc(F)c4C)nc3)cc(F)c2C)cc1C
InChIInChI=1S/C41H44F2N6O4/c1-21-13-36(45-20-37(21)46-24(4)50)31-15-28(17-33(43)23(31)3)39(52)48-35-18-25(35)11-12-41(5,6)49-40(53)26-7-10-34(44-19-26)30-14-27(16-32(42)22(30)2)38(51)47-29-8-9-29/h7,10,13-17,19-20,25,29,35H,8-9,11-12,18H2,1-6H3,(H,46,50)(H,47,51)(H,48,52)(H,49,53)
InChIKeyZFIXDEBSSCPDQD-UHFFFAOYSA-N
MW722.84 g/mol
LogP6.97
Rot. Bonds12

About N-[4-[2-[[3-(5-acetamido-4-methyl-2-pyridinyl)-5-fluoro-4-methylbenzoyl]amino]cyclopropyl]-2-methylbutan-2-yl]-6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]pyridine-3-carboxamide

N-[4-[2-[[3-(5-acetamido-4-methyl-2-pyridinyl)-5-fluoro-4-methylbenzoyl]amino]cyclopropyl]-2-methylbutan-2-yl]-6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]pyridine-3-carboxamide (PubChem CID 135293952) has the molecular formula C41H44F2N6O4 and a molecular weight of 722.84 g/mol. Its IUPAC name is N-[4-[2-[[3-(5-acetamido-4-methyl-2-pyridinyl)-5-fluoro-4-methylbenzoyl]amino]cyclopropyl]-2-methylbutan-2-yl]-6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[[3-(5-acetamido-4-methyl-2-pyridinyl)-5-fluoro-4-methylbenzoyl]amino]cyclopropyl]-2-methylbutan-2-yl]-6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]pyridine-3-carboxamide
PubChem CID135293952
Molecular FormulaC41H44F2N6O4
Molecular Weight722.84 g/mol
Exact Mass722.34
IUPAC NameN-[4-[2-[[3-(5-acetamido-4-methyl-2-pyridinyl)-5-fluoro-4-methylbenzoyl]amino]cyclopropyl]-2-methylbutan-2-yl]-6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]pyridine-3-carboxamide
SMILESCC(=O)Nc1cnc(-c2cc(C(=O)NC3CC3CCC(C)(C)NC(=O)c3ccc(-c4cc(C(=O)NC5CC5)cc(F)c4C)nc3)cc(F)c2C)cc1C
InChIInChI=1S/C41H44F2N6O4/c1-21-13-36(45-20-37(21)46-24(4)50)31-15-28(17-33(43)23(31)3)39(52)48-35-18-25(35)11-12-41(5,6)49-40(53)26-7-10-34(44-19-26)30-14-27(16-32(42)22(30)2)38(51)47-29-8-9-29/h7,10,13-17,19-20,25,29,35H,8-9,11-12,18H2,1-6H3,(H,46,50)(H,47,51)(H,48,52)(H,49,53)
InChIKeyZFIXDEBSSCPDQD-UHFFFAOYSA-N
XLogP6.97
TPSA142.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.84
LogP ≤ 56.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[4-[2-[[3-(5-acetamido-4-methyl-2-pyridinyl)-5-fluoro-4-methylbenzoyl]amino]cyclopropyl]-2-methylbutan-2-yl]-6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[3-(5-acetamido-4-methyl-2-pyridinyl)-5-fluoro-4-methylbenzoyl]amino]cyclopropyl]-2-methylbutan-2-yl]-6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]pyridine-3-carboxamide?
The IUPAC name of N-[4-[2-[[3-(5-acetamido-4-methyl-2-pyridinyl)-5-fluoro-4-methylbenzoyl]amino]cyclopropyl]-2-methylbutan-2-yl]-6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]pyridine-3-carboxamide (CID 135293952) is N-[4-[2-[[3-(5-acetamido-4-methyl-2-pyridinyl)-5-fluoro-4-methylbenzoyl]amino]cyclopropyl]-2-methylbutan-2-yl]-6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[2-[[3-(5-acetamido-4-methyl-2-pyridinyl)-5-fluoro-4-methylbenzoyl]amino]cyclopropyl]-2-methylbutan-2-yl]-6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]pyridine-3-carboxamide?
The canonical SMILES for N-[4-[2-[[3-(5-acetamido-4-methyl-2-pyridinyl)-5-fluoro-4-methylbenzoyl]amino]cyclopropyl]-2-methylbutan-2-yl]-6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]pyridine-3-carboxamide is CC(=O)Nc1cnc(-c2cc(C(=O)NC3CC3CCC(C)(C)NC(=O)c3ccc(-c4cc(C(=O)NC5CC5)cc(F)c4C)nc3)cc(F)c2C)cc1C.
What is the InChIKey of N-[4-[2-[[3-(5-acetamido-4-methyl-2-pyridinyl)-5-fluoro-4-methylbenzoyl]amino]cyclopropyl]-2-methylbutan-2-yl]-6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]pyridine-3-carboxamide?
The InChIKey is ZFIXDEBSSCPDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44F2N6O4/c1-21-13-36(45-20-37(21)46-24(4)50)31-15-28(17-33(43)23(31)3)39(52)48-35-18-25(35)11-12-41(5,6)49-40(53)26-7-10-34(44-19-26)30-14-27(16-32(42)22(30)2)38(51)47-29-8-9-29/h7,10,13-17,19-20,25,29,35H,8-9,11-12,18H2,1-6H3,(H,46,50)(H,47,51)(H,48,52)(H,49,53).
What are the key properties of N-[4-[2-[[3-(5-acetamido-4-methyl-2-pyridinyl)-5-fluoro-4-methylbenzoyl]amino]cyclopropyl]-2-methylbutan-2-yl]-6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]pyridine-3-carboxamide?
N-[4-[2-[[3-(5-acetamido-4-methyl-2-pyridinyl)-5-fluoro-4-methylbenzoyl]amino]cyclopropyl]-2-methylbutan-2-yl]-6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]pyridine-3-carboxamide has a molecular weight of 722.84 g/mol, XLogP of 6.97, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[3-(5-acetamido-4-methyl-2-pyridinyl)-5-fluoro-4-methylbenzoyl]amino]cyclopropyl]-2-methylbutan-2-yl]-6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]pyridine-3-carboxamide is sourced from PubChem (CID 135293952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).