6-[4-[[(1S,2S)-2-amino-5,5-difluorocyclohexyl]methoxy]phenyl]-5-fluoropyridine-3-carbonitrile

C19H18F3N3O — CID 70819105

IUPAC6-[4-[[(1S,2S)-2-amino-5,5-difluorocyclohexyl]methoxy]phenyl]-5-fluoropyridine-3-carbonitrile
SMILESN#Cc1cnc(-c2ccc(OC[C@H]3CC(F)(F)CC[C@@H]3N)cc2)c(F)c1
InChIInChI=1S/C19H18F3N3O/c20-16-7-12(9-23)10-25-18(16)13-1-3-15(4-2-13)26-11-14-8-19(21,22)6-5-17(14)24/h1-4,7,10,14,17H,5-6,8,11,24H2/t14-,17+/m1/s1
InChIKeySPKWAJQVMJLFTI-PBHICJAKSA-N
MW361.37 g/mol
LogP3.90
Rot. Bonds4

About 6-[4-[[(1S,2S)-2-amino-5,5-difluorocyclohexyl]methoxy]phenyl]-5-fluoropyridine-3-carbonitrile

6-[4-[[(1S,2S)-2-amino-5,5-difluorocyclohexyl]methoxy]phenyl]-5-fluoropyridine-3-carbonitrile (PubChem CID 70819105) has the molecular formula C19H18F3N3O and a molecular weight of 361.37 g/mol. Its IUPAC name is 6-[4-[[(1S,2S)-2-amino-5,5-difluorocyclohexyl]methoxy]phenyl]-5-fluoropyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[[(1S,2S)-2-amino-5,5-difluorocyclohexyl]methoxy]phenyl]-5-fluoropyridine-3-carbonitrile
PubChem CID70819105
Molecular FormulaC19H18F3N3O
Molecular Weight361.37 g/mol
Exact Mass361.14
IUPAC Name6-[4-[[(1S,2S)-2-amino-5,5-difluorocyclohexyl]methoxy]phenyl]-5-fluoropyridine-3-carbonitrile
SMILESN#Cc1cnc(-c2ccc(OC[C@H]3CC(F)(F)CC[C@@H]3N)cc2)c(F)c1
InChIInChI=1S/C19H18F3N3O/c20-16-7-12(9-23)10-25-18(16)13-1-3-15(4-2-13)26-11-14-8-19(21,22)6-5-17(14)24/h1-4,7,10,14,17H,5-6,8,11,24H2/t14-,17+/m1/s1
InChIKeySPKWAJQVMJLFTI-PBHICJAKSA-N
XLogP3.90
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[[(1S,2S)-2-amino-5,5-difluorocyclohexyl]methoxy]phenyl]-5-fluoropyridine-3-carbonitrile?
The IUPAC name of 6-[4-[[(1S,2S)-2-amino-5,5-difluorocyclohexyl]methoxy]phenyl]-5-fluoropyridine-3-carbonitrile (CID 70819105) is 6-[4-[[(1S,2S)-2-amino-5,5-difluorocyclohexyl]methoxy]phenyl]-5-fluoropyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[[(1S,2S)-2-amino-5,5-difluorocyclohexyl]methoxy]phenyl]-5-fluoropyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[[(1S,2S)-2-amino-5,5-difluorocyclohexyl]methoxy]phenyl]-5-fluoropyridine-3-carbonitrile is N#Cc1cnc(-c2ccc(OC[C@H]3CC(F)(F)CC[C@@H]3N)cc2)c(F)c1.
What is the InChIKey of 6-[4-[[(1S,2S)-2-amino-5,5-difluorocyclohexyl]methoxy]phenyl]-5-fluoropyridine-3-carbonitrile?
The InChIKey is SPKWAJQVMJLFTI-PBHICJAKSA-N. The full InChI is InChI=1S/C19H18F3N3O/c20-16-7-12(9-23)10-25-18(16)13-1-3-15(4-2-13)26-11-14-8-19(21,22)6-5-17(14)24/h1-4,7,10,14,17H,5-6,8,11,24H2/t14-,17+/m1/s1.
What are the key properties of 6-[4-[[(1S,2S)-2-amino-5,5-difluorocyclohexyl]methoxy]phenyl]-5-fluoropyridine-3-carbonitrile?
6-[4-[[(1S,2S)-2-amino-5,5-difluorocyclohexyl]methoxy]phenyl]-5-fluoropyridine-3-carbonitrile has a molecular weight of 361.37 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[(1S,2S)-2-amino-5,5-difluorocyclohexyl]methoxy]phenyl]-5-fluoropyridine-3-carbonitrile is sourced from PubChem (CID 70819105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).