1-[5-[4-chloro-5-[(2,6-difluoro-3-methoxy-5-methylanilino)methyl]-2-pyridinyl]-2-pyridinyl]cyclobutane-1-carbonitrile

C24H21ClF2N4O — CID 145142787

IUPAC1-[5-[4-chloro-5-[(2,6-difluoro-3-methoxy-5-methylanilino)methyl]-2-pyridinyl]-2-pyridinyl]cyclobutane-1-carbonitrile
SMILESCOc1cc(C)c(F)c(NCc2cnc(-c3ccc(C4(C#N)CCC4)nc3)cc2Cl)c1F
InChIInChI=1S/C24H21ClF2N4O/c1-14-8-19(32-2)22(27)23(21(14)26)31-12-16-11-29-18(9-17(16)25)15-4-5-20(30-10-15)24(13-28)6-3-7-24/h4-5,8-11,31H,3,6-7,12H2,1-2H3
InChIKeyXDRWRYDFTHSAMM-UHFFFAOYSA-N
MW454.91 g/mol
LogP5.95
Rot. Bonds6

About 1-[5-[4-chloro-5-[(2,6-difluoro-3-methoxy-5-methylanilino)methyl]-2-pyridinyl]-2-pyridinyl]cyclobutane-1-carbonitrile

1-[5-[4-chloro-5-[(2,6-difluoro-3-methoxy-5-methylanilino)methyl]-2-pyridinyl]-2-pyridinyl]cyclobutane-1-carbonitrile (PubChem CID 145142787) has the molecular formula C24H21ClF2N4O and a molecular weight of 454.91 g/mol. Its IUPAC name is 1-[5-[4-chloro-5-[(2,6-difluoro-3-methoxy-5-methylanilino)methyl]-2-pyridinyl]-2-pyridinyl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-[5-[4-chloro-5-[(2,6-difluoro-3-methoxy-5-methylanilino)methyl]-2-pyridinyl]-2-pyridinyl]cyclobutane-1-carbonitrile
PubChem CID145142787
Molecular FormulaC24H21ClF2N4O
Molecular Weight454.91 g/mol
Exact Mass454.14
IUPAC Name1-[5-[4-chloro-5-[(2,6-difluoro-3-methoxy-5-methylanilino)methyl]-2-pyridinyl]-2-pyridinyl]cyclobutane-1-carbonitrile
SMILESCOc1cc(C)c(F)c(NCc2cnc(-c3ccc(C4(C#N)CCC4)nc3)cc2Cl)c1F
InChIInChI=1S/C24H21ClF2N4O/c1-14-8-19(32-2)22(27)23(21(14)26)31-12-16-11-29-18(9-17(16)25)15-4-5-20(30-10-15)24(13-28)6-3-7-24/h4-5,8-11,31H,3,6-7,12H2,1-2H3
InChIKeyXDRWRYDFTHSAMM-UHFFFAOYSA-N
XLogP5.95
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.91
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-chloro-5-[(2,6-difluoro-3-methoxy-5-methylanilino)methyl]-2-pyridinyl]-2-pyridinyl]cyclobutane-1-carbonitrile?
The IUPAC name of 1-[5-[4-chloro-5-[(2,6-difluoro-3-methoxy-5-methylanilino)methyl]-2-pyridinyl]-2-pyridinyl]cyclobutane-1-carbonitrile (CID 145142787) is 1-[5-[4-chloro-5-[(2,6-difluoro-3-methoxy-5-methylanilino)methyl]-2-pyridinyl]-2-pyridinyl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-[5-[4-chloro-5-[(2,6-difluoro-3-methoxy-5-methylanilino)methyl]-2-pyridinyl]-2-pyridinyl]cyclobutane-1-carbonitrile?
The canonical SMILES for 1-[5-[4-chloro-5-[(2,6-difluoro-3-methoxy-5-methylanilino)methyl]-2-pyridinyl]-2-pyridinyl]cyclobutane-1-carbonitrile is COc1cc(C)c(F)c(NCc2cnc(-c3ccc(C4(C#N)CCC4)nc3)cc2Cl)c1F.
What is the InChIKey of 1-[5-[4-chloro-5-[(2,6-difluoro-3-methoxy-5-methylanilino)methyl]-2-pyridinyl]-2-pyridinyl]cyclobutane-1-carbonitrile?
The InChIKey is XDRWRYDFTHSAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF2N4O/c1-14-8-19(32-2)22(27)23(21(14)26)31-12-16-11-29-18(9-17(16)25)15-4-5-20(30-10-15)24(13-28)6-3-7-24/h4-5,8-11,31H,3,6-7,12H2,1-2H3.
What are the key properties of 1-[5-[4-chloro-5-[(2,6-difluoro-3-methoxy-5-methylanilino)methyl]-2-pyridinyl]-2-pyridinyl]cyclobutane-1-carbonitrile?
1-[5-[4-chloro-5-[(2,6-difluoro-3-methoxy-5-methylanilino)methyl]-2-pyridinyl]-2-pyridinyl]cyclobutane-1-carbonitrile has a molecular weight of 454.91 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-chloro-5-[(2,6-difluoro-3-methoxy-5-methylanilino)methyl]-2-pyridinyl]-2-pyridinyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 145142787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).