6-chloro-5-cyano-N-[3-(2,2-difluoroethanimidoyl)-4-(oxan-2-ylamino)phenyl]-3,4-dimethylpyridine-2-carboxamide

C22H22ClF2N5O2 — CID 155481957

IUPAC6-chloro-5-cyano-N-[3-(2,2-difluoroethanimidoyl)-4-(oxan-2-ylamino)phenyl]-3,4-dimethylpyridine-2-carboxamide
SMILES[H]/N=C(/c1cc(NC(=O)c2nc(Cl)c(C#N)c(C)c2C)ccc1NC1CCCCO1)C(F)F
InChIInChI=1S/C22H22ClF2N5O2/c1-11-12(2)19(30-20(23)15(11)10-26)22(31)28-13-6-7-16(14(9-13)18(27)21(24)25)29-17-5-3-4-8-32-17/h6-7,9,17,21,27,29H,3-5,8H2,1-2H3,(H,28,31)/b27-18-
InChIKeyOLPHHSJREIJPGG-IMRQLAEWSA-N
MW461.90 g/mol
LogP5.05
Rot. Bonds6

About 6-chloro-5-cyano-N-[3-(2,2-difluoroethanimidoyl)-4-(oxan-2-ylamino)phenyl]-3,4-dimethylpyridine-2-carboxamide

6-chloro-5-cyano-N-[3-(2,2-difluoroethanimidoyl)-4-(oxan-2-ylamino)phenyl]-3,4-dimethylpyridine-2-carboxamide (PubChem CID 155481957) has the molecular formula C22H22ClF2N5O2 and a molecular weight of 461.90 g/mol. Its IUPAC name is 6-chloro-5-cyano-N-[3-(2,2-difluoroethanimidoyl)-4-(oxan-2-ylamino)phenyl]-3,4-dimethylpyridine-2-carboxamide.

Molecular Properties

Compound Name6-chloro-5-cyano-N-[3-(2,2-difluoroethanimidoyl)-4-(oxan-2-ylamino)phenyl]-3,4-dimethylpyridine-2-carboxamide
PubChem CID155481957
Molecular FormulaC22H22ClF2N5O2
Molecular Weight461.90 g/mol
Exact Mass461.14
IUPAC Name6-chloro-5-cyano-N-[3-(2,2-difluoroethanimidoyl)-4-(oxan-2-ylamino)phenyl]-3,4-dimethylpyridine-2-carboxamide
SMILES[H]/N=C(/c1cc(NC(=O)c2nc(Cl)c(C#N)c(C)c2C)ccc1NC1CCCCO1)C(F)F
InChIInChI=1S/C22H22ClF2N5O2/c1-11-12(2)19(30-20(23)15(11)10-26)22(31)28-13-6-7-16(14(9-13)18(27)21(24)25)29-17-5-3-4-8-32-17/h6-7,9,17,21,27,29H,3-5,8H2,1-2H3,(H,28,31)/b27-18-
InChIKeyOLPHHSJREIJPGG-IMRQLAEWSA-N
XLogP5.05
TPSA110.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.90
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-cyano-N-[3-(2,2-difluoroethanimidoyl)-4-(oxan-2-ylamino)phenyl]-3,4-dimethylpyridine-2-carboxamide?
The IUPAC name of 6-chloro-5-cyano-N-[3-(2,2-difluoroethanimidoyl)-4-(oxan-2-ylamino)phenyl]-3,4-dimethylpyridine-2-carboxamide (CID 155481957) is 6-chloro-5-cyano-N-[3-(2,2-difluoroethanimidoyl)-4-(oxan-2-ylamino)phenyl]-3,4-dimethylpyridine-2-carboxamide.
What is the SMILES notation for 6-chloro-5-cyano-N-[3-(2,2-difluoroethanimidoyl)-4-(oxan-2-ylamino)phenyl]-3,4-dimethylpyridine-2-carboxamide?
The canonical SMILES for 6-chloro-5-cyano-N-[3-(2,2-difluoroethanimidoyl)-4-(oxan-2-ylamino)phenyl]-3,4-dimethylpyridine-2-carboxamide is [H]/N=C(/c1cc(NC(=O)c2nc(Cl)c(C#N)c(C)c2C)ccc1NC1CCCCO1)C(F)F.
What is the InChIKey of 6-chloro-5-cyano-N-[3-(2,2-difluoroethanimidoyl)-4-(oxan-2-ylamino)phenyl]-3,4-dimethylpyridine-2-carboxamide?
The InChIKey is OLPHHSJREIJPGG-IMRQLAEWSA-N. The full InChI is InChI=1S/C22H22ClF2N5O2/c1-11-12(2)19(30-20(23)15(11)10-26)22(31)28-13-6-7-16(14(9-13)18(27)21(24)25)29-17-5-3-4-8-32-17/h6-7,9,17,21,27,29H,3-5,8H2,1-2H3,(H,28,31)/b27-18-.
What are the key properties of 6-chloro-5-cyano-N-[3-(2,2-difluoroethanimidoyl)-4-(oxan-2-ylamino)phenyl]-3,4-dimethylpyridine-2-carboxamide?
6-chloro-5-cyano-N-[3-(2,2-difluoroethanimidoyl)-4-(oxan-2-ylamino)phenyl]-3,4-dimethylpyridine-2-carboxamide has a molecular weight of 461.90 g/mol, XLogP of 5.05, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-cyano-N-[3-(2,2-difluoroethanimidoyl)-4-(oxan-2-ylamino)phenyl]-3,4-dimethylpyridine-2-carboxamide is sourced from PubChem (CID 155481957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).