2-amino-5-[4-[1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]phenyl]-N-(4-methylcyclohexyl)pyridine-3-carboxamide;ethane

C31H44F2N4O — CID 145445475

IUPAC2-amino-5-[4-[1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]phenyl]-N-(4-methylcyclohexyl)pyridine-3-carboxamide;ethane
SMILESCC.CC1CCC(NC(=O)c2cc(-c3ccc(C4CCN(C5CCC(F)(F)CC5)C4)cc3)cnc2N)CC1
InChIInChI=1S/C29H38F2N4O.C2H6/c1-19-2-8-24(9-3-19)34-28(36)26-16-23(17-33-27(26)32)21-6-4-20(5-7-21)22-12-15-35(18-22)25-10-13-29(30,31)14-11-25;1-2/h4-7,16-17,19,22,24-25H,2-3,8-15,18H2,1H3,(H2,32,33)(H,34,36);1-2H3
InChIKeyUPOSYITZAAXTRZ-UHFFFAOYSA-N
MW526.72 g/mol
LogP7.03
Rot. Bonds5

About 2-amino-5-[4-[1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]phenyl]-N-(4-methylcyclohexyl)pyridine-3-carboxamide;ethane

2-amino-5-[4-[1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]phenyl]-N-(4-methylcyclohexyl)pyridine-3-carboxamide;ethane (PubChem CID 145445475) has the molecular formula C31H44F2N4O and a molecular weight of 526.72 g/mol. Its IUPAC name is 2-amino-5-[4-[1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]phenyl]-N-(4-methylcyclohexyl)pyridine-3-carboxamide;ethane.

Molecular Properties

Compound Name2-amino-5-[4-[1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]phenyl]-N-(4-methylcyclohexyl)pyridine-3-carboxamide;ethane
PubChem CID145445475
Molecular FormulaC31H44F2N4O
Molecular Weight526.72 g/mol
Exact Mass526.35
IUPAC Name2-amino-5-[4-[1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]phenyl]-N-(4-methylcyclohexyl)pyridine-3-carboxamide;ethane
SMILESCC.CC1CCC(NC(=O)c2cc(-c3ccc(C4CCN(C5CCC(F)(F)CC5)C4)cc3)cnc2N)CC1
InChIInChI=1S/C29H38F2N4O.C2H6/c1-19-2-8-24(9-3-19)34-28(36)26-16-23(17-33-27(26)32)21-6-4-20(5-7-21)22-12-15-35(18-22)25-10-13-29(30,31)14-11-25;1-2/h4-7,16-17,19,22,24-25H,2-3,8-15,18H2,1H3,(H2,32,33)(H,34,36);1-2H3
InChIKeyUPOSYITZAAXTRZ-UHFFFAOYSA-N
XLogP7.03
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.72
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-cyclohexyl-5-[4-[1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]phenyl]pyridine-3-carboxamide;ethane
CID 145445440
2-amino-N-cyclohexyl-5-[4-[1-(1-oxothian-4-yl)pyrrolidin-3-yl]phenyl]pyridine-3-carboxamide
CID 166798751
2-amino-N-(4-methylcyclohexyl)-5-phenylpyridine-3-carboxamide
CID 134202942
2-amino-5-(4-carbamoylphenyl)-N-(4-hydroxycyclohexyl)pyridine-3-carboxamide;ethane;methanamine
CID 160968052
2-amino-N-(4-hydroxycyclohexyl)-5-[4-[3-(3-methyloxiran-2-yl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide
CID 172689518
2-amino-N-(4-hydroxycyclohexyl)-5-[4-[(3R,4S)-1-(2-methoxyethyl)-4-methylpyrrolidin-3-yl]phenyl]pyridine-3-carboxamide
CID 155136660
2-amino-N-(4-hydroxycyclohexyl)-5-[4-[(1R,5S)-3-(1-methylsulfonylpiperidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide
CID 134202950
2-amino-5-[4-[1-(2-fluoroethyl)pyrrolidin-3-yl]phenyl]-N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)pyridine-3-carboxamide
CID 134203030
2-amino-N-(4-hydroxy-4-methylcyclohexyl)-5-[4-[(1R,5S)-3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide
CID 138628902
2-amino-N-(oxan-4-yl)-5-[4-(1-pyrrolidin-1-ylethyl)phenyl]pyridine-3-carboxamide
CID 169087569
2-amino-5-[4-[3-(2,2-difluoropropyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-N-(4-hydroxycyclohexyl)pyridine-3-carboxamide
CID 138628942
2-amino-5-[4-[(1R)-3-(1,3-difluoropropan-2-yl)-3-azabicyclo[3.1.0]hex-5-en-1-yl]phenyl]-N-(4-hydroxycyclohexyl)pyridine-3-carboxamide
CID 174338363

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[4-[1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]phenyl]-N-(4-methylcyclohexyl)pyridine-3-carboxamide;ethane?
The IUPAC name of 2-amino-5-[4-[1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]phenyl]-N-(4-methylcyclohexyl)pyridine-3-carboxamide;ethane (CID 145445475) is 2-amino-5-[4-[1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]phenyl]-N-(4-methylcyclohexyl)pyridine-3-carboxamide;ethane.
What is the SMILES notation for 2-amino-5-[4-[1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]phenyl]-N-(4-methylcyclohexyl)pyridine-3-carboxamide;ethane?
The canonical SMILES for 2-amino-5-[4-[1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]phenyl]-N-(4-methylcyclohexyl)pyridine-3-carboxamide;ethane is CC.CC1CCC(NC(=O)c2cc(-c3ccc(C4CCN(C5CCC(F)(F)CC5)C4)cc3)cnc2N)CC1.
What is the InChIKey of 2-amino-5-[4-[1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]phenyl]-N-(4-methylcyclohexyl)pyridine-3-carboxamide;ethane?
The InChIKey is UPOSYITZAAXTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F2N4O.C2H6/c1-19-2-8-24(9-3-19)34-28(36)26-16-23(17-33-27(26)32)21-6-4-20(5-7-21)22-12-15-35(18-22)25-10-13-29(30,31)14-11-25;1-2/h4-7,16-17,19,22,24-25H,2-3,8-15,18H2,1H3,(H2,32,33)(H,34,36);1-2H3.
What are the key properties of 2-amino-5-[4-[1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]phenyl]-N-(4-methylcyclohexyl)pyridine-3-carboxamide;ethane?
2-amino-5-[4-[1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]phenyl]-N-(4-methylcyclohexyl)pyridine-3-carboxamide;ethane has a molecular weight of 526.72 g/mol, XLogP of 7.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[4-[1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]phenyl]-N-(4-methylcyclohexyl)pyridine-3-carboxamide;ethane is sourced from PubChem (CID 145445475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).