3,5-dichloro-N-[4-[1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]pyridine-4-carboxamide

C23H19Cl2FN4O — CID 45274920

IUPAC3,5-dichloro-N-[4-[1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]pyridine-4-carboxamide
SMILESCC1=C(c2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)CN(c2ncccc2F)CC1
InChIInChI=1S/C23H19Cl2FN4O/c1-14-8-10-30(22-20(26)3-2-9-28-22)13-17(14)15-4-6-16(7-5-15)29-23(31)21-18(24)11-27-12-19(21)25/h2-7,9,11-12H,8,10,13H2,1H3,(H,29,31)
InChIKeyCQJBFKXSFMFNQU-UHFFFAOYSA-N
MW457.34 g/mol
LogP5.86
Rot. Bonds4

About 3,5-dichloro-N-[4-[1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]pyridine-4-carboxamide

3,5-dichloro-N-[4-[1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]pyridine-4-carboxamide (PubChem CID 45274920) has the molecular formula C23H19Cl2FN4O and a molecular weight of 457.34 g/mol. Its IUPAC name is 3,5-dichloro-N-[4-[1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name3,5-dichloro-N-[4-[1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]pyridine-4-carboxamide
PubChem CID45274920
Molecular FormulaC23H19Cl2FN4O
Molecular Weight457.34 g/mol
Exact Mass456.09
IUPAC Name3,5-dichloro-N-[4-[1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]pyridine-4-carboxamide
SMILESCC1=C(c2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)CN(c2ncccc2F)CC1
InChIInChI=1S/C23H19Cl2FN4O/c1-14-8-10-30(22-20(26)3-2-9-28-22)13-17(14)15-4-6-16(7-5-15)29-23(31)21-18(24)11-27-12-19(21)25/h2-7,9,11-12H,8,10,13H2,1H3,(H,29,31)
InChIKeyCQJBFKXSFMFNQU-UHFFFAOYSA-N
XLogP5.86
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.34
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[4-[1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]pyridine-4-carboxamide?
The IUPAC name of 3,5-dichloro-N-[4-[1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]pyridine-4-carboxamide (CID 45274920) is 3,5-dichloro-N-[4-[1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]pyridine-4-carboxamide.
What is the SMILES notation for 3,5-dichloro-N-[4-[1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]pyridine-4-carboxamide?
The canonical SMILES for 3,5-dichloro-N-[4-[1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]pyridine-4-carboxamide is CC1=C(c2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)CN(c2ncccc2F)CC1.
What is the InChIKey of 3,5-dichloro-N-[4-[1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]pyridine-4-carboxamide?
The InChIKey is CQJBFKXSFMFNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2FN4O/c1-14-8-10-30(22-20(26)3-2-9-28-22)13-17(14)15-4-6-16(7-5-15)29-23(31)21-18(24)11-27-12-19(21)25/h2-7,9,11-12H,8,10,13H2,1H3,(H,29,31).
What are the key properties of 3,5-dichloro-N-[4-[1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]pyridine-4-carboxamide?
3,5-dichloro-N-[4-[1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]pyridine-4-carboxamide has a molecular weight of 457.34 g/mol, XLogP of 5.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[4-[1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 45274920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).