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

C26H25ClF2N4O — CID 139454545

IUPAC1-[5-[4-chloro-5-[(2,6-difluoro-3-methoxy-5-propan-2-ylanilino)methyl]-2-pyridinyl]-2-pyridinyl]cyclobutane-1-carbonitrile
SMILESCOc1cc(C(C)C)c(F)c(NCc2cnc(-c3ccc(C4(C#N)CCC4)nc3)cc2Cl)c1F
InChIInChI=1S/C26H25ClF2N4O/c1-15(2)18-9-21(34-3)24(29)25(23(18)28)33-13-17-12-31-20(10-19(17)27)16-5-6-22(32-11-16)26(14-30)7-4-8-26/h5-6,9-12,15,33H,4,7-8,13H2,1-3H3
InChIKeyMBVVIJMVZVWIJA-UHFFFAOYSA-N
MW482.96 g/mol
LogP6.76
Rot. Bonds7

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

1-[5-[4-chloro-5-[(2,6-difluoro-3-methoxy-5-propan-2-ylanilino)methyl]-2-pyridinyl]-2-pyridinyl]cyclobutane-1-carbonitrile (PubChem CID 139454545) has the molecular formula C26H25ClF2N4O and a molecular weight of 482.96 g/mol. Its IUPAC name is 1-[5-[4-chloro-5-[(2,6-difluoro-3-methoxy-5-propan-2-ylanilino)methyl]-2-pyridinyl]-2-pyridinyl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-[5-[4-chloro-5-[(2,6-difluoro-3-methoxy-5-propan-2-ylanilino)methyl]-2-pyridinyl]-2-pyridinyl]cyclobutane-1-carbonitrile
PubChem CID139454545
Molecular FormulaC26H25ClF2N4O
Molecular Weight482.96 g/mol
Exact Mass482.17
IUPAC Name1-[5-[4-chloro-5-[(2,6-difluoro-3-methoxy-5-propan-2-ylanilino)methyl]-2-pyridinyl]-2-pyridinyl]cyclobutane-1-carbonitrile
SMILESCOc1cc(C(C)C)c(F)c(NCc2cnc(-c3ccc(C4(C#N)CCC4)nc3)cc2Cl)c1F
InChIInChI=1S/C26H25ClF2N4O/c1-15(2)18-9-21(34-3)24(29)25(23(18)28)33-13-17-12-31-20(10-19(17)27)16-5-6-22(32-11-16)26(14-30)7-4-8-26/h5-6,9-12,15,33H,4,7-8,13H2,1-3H3
InChIKeyMBVVIJMVZVWIJA-UHFFFAOYSA-N
XLogP6.76
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.96
LogP ≤ 56.76
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-propan-2-ylanilino)methyl]-2-pyridinyl]-2-pyridinyl]cyclobutane-1-carbonitrile?
The IUPAC name of 1-[5-[4-chloro-5-[(2,6-difluoro-3-methoxy-5-propan-2-ylanilino)methyl]-2-pyridinyl]-2-pyridinyl]cyclobutane-1-carbonitrile (CID 139454545) is 1-[5-[4-chloro-5-[(2,6-difluoro-3-methoxy-5-propan-2-ylanilino)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-propan-2-ylanilino)methyl]-2-pyridinyl]-2-pyridinyl]cyclobutane-1-carbonitrile?
The canonical SMILES for 1-[5-[4-chloro-5-[(2,6-difluoro-3-methoxy-5-propan-2-ylanilino)methyl]-2-pyridinyl]-2-pyridinyl]cyclobutane-1-carbonitrile is COc1cc(C(C)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-propan-2-ylanilino)methyl]-2-pyridinyl]-2-pyridinyl]cyclobutane-1-carbonitrile?
The InChIKey is MBVVIJMVZVWIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF2N4O/c1-15(2)18-9-21(34-3)24(29)25(23(18)28)33-13-17-12-31-20(10-19(17)27)16-5-6-22(32-11-16)26(14-30)7-4-8-26/h5-6,9-12,15,33H,4,7-8,13H2,1-3H3.
What are the key properties of 1-[5-[4-chloro-5-[(2,6-difluoro-3-methoxy-5-propan-2-ylanilino)methyl]-2-pyridinyl]-2-pyridinyl]cyclobutane-1-carbonitrile?
1-[5-[4-chloro-5-[(2,6-difluoro-3-methoxy-5-propan-2-ylanilino)methyl]-2-pyridinyl]-2-pyridinyl]cyclobutane-1-carbonitrile has a molecular weight of 482.96 g/mol, XLogP of 6.76, 7 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-propan-2-ylanilino)methyl]-2-pyridinyl]-2-pyridinyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 139454545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).