2-amino-5-[4-[1-(2-fluoroethyl)pyrrolidin-3-yl]phenyl]-N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)pyridine-3-carboxamide

C26H33FN4O2 — CID 134203030

IUPAC2-amino-5-[4-[1-(2-fluoroethyl)pyrrolidin-3-yl]phenyl]-N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)pyridine-3-carboxamide
SMILESNc1ncc(-c2ccc(C3CCN(CCF)C3)cc2)cc1C(=O)NC12CCC(O)(CC1)CC2
InChIInChI=1S/C26H33FN4O2/c27-12-14-31-13-5-20(17-31)18-1-3-19(4-2-18)21-15-22(23(28)29-16-21)24(32)30-25-6-9-26(33,10-7-25)11-8-25/h1-4,15-16,20,33H,5-14,17H2,(H2,28,29)(H,30,32)
InChIKeyYKVQTNHEYRQERM-UHFFFAOYSA-N
MW452.57 g/mol
LogP3.66
Rot. Bonds6

About 2-amino-5-[4-[1-(2-fluoroethyl)pyrrolidin-3-yl]phenyl]-N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)pyridine-3-carboxamide

2-amino-5-[4-[1-(2-fluoroethyl)pyrrolidin-3-yl]phenyl]-N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)pyridine-3-carboxamide (PubChem CID 134203030) has the molecular formula C26H33FN4O2 and a molecular weight of 452.57 g/mol. Its IUPAC name is 2-amino-5-[4-[1-(2-fluoroethyl)pyrrolidin-3-yl]phenyl]-N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-5-[4-[1-(2-fluoroethyl)pyrrolidin-3-yl]phenyl]-N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)pyridine-3-carboxamide
PubChem CID134203030
Molecular FormulaC26H33FN4O2
Molecular Weight452.57 g/mol
Exact Mass452.26
IUPAC Name2-amino-5-[4-[1-(2-fluoroethyl)pyrrolidin-3-yl]phenyl]-N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)pyridine-3-carboxamide
SMILESNc1ncc(-c2ccc(C3CCN(CCF)C3)cc2)cc1C(=O)NC12CCC(O)(CC1)CC2
InChIInChI=1S/C26H33FN4O2/c27-12-14-31-13-5-20(17-31)18-1-3-19(4-2-18)21-15-22(23(28)29-16-21)24(32)30-25-6-9-26(33,10-7-25)11-8-25/h1-4,15-16,20,33H,5-14,17H2,(H2,28,29)(H,30,32)
InChIKeyYKVQTNHEYRQERM-UHFFFAOYSA-N
XLogP3.66
TPSA91.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.57
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-5-phenylpyridine-3-carboxamide
CID 134202955
2-amino-N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-5-[1-(oxan-4-yl)indazol-5-yl]pyridine-3-carboxamide
CID 169087595
2-amino-N-cyclohexyl-5-[4-[1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]phenyl]pyridine-3-carboxamide;ethane
CID 145445440
2-amino-5-[4-[1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]phenyl]-N-(4-methylcyclohexyl)pyridine-3-carboxamide;ethane
CID 145445475
2-amino-N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-5-(1'-propan-2-ylspiro[3H-2-benzofuran-1,4'-piperidine]-5-yl)pyridine-3-carboxamide
CID 169087534
2-amino-N-cyclohexyl-5-[4-[1-(1-oxothian-4-yl)pyrrolidin-3-yl]phenyl]pyridine-3-carboxamide
CID 166798751
bis[4-[[2-amino-5-[4-[(1R,5S)-3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carbonyl]amino]-1-bicyclo[2.2.2]octanyl] (E)-but-2-enedioate
CID 138628909
2-amino-5-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]-N-methylpyridine-3-carboxamide
CID 126675699
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-(2-morpholin-4-ylethyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide
CID 138628954
2-amino-N-(4-hydroxycyclohexyl)-5-[4-[(1S,5R)-3-(2-morpholin-4-ylethyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide
CID 134203046
2-amino-5-[4-(2-azaspiro[3.3]heptan-2-ylmethyl)phenyl]-N-cyclohexylpyridine-3-carboxamide
CID 134202894

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[4-[1-(2-fluoroethyl)pyrrolidin-3-yl]phenyl]-N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)pyridine-3-carboxamide?
The IUPAC name of 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) is 2-amino-5-[4-[1-(2-fluoroethyl)pyrrolidin-3-yl]phenyl]-N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-amino-5-[4-[1-(2-fluoroethyl)pyrrolidin-3-yl]phenyl]-N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)pyridine-3-carboxamide?
The canonical SMILES for 2-amino-5-[4-[1-(2-fluoroethyl)pyrrolidin-3-yl]phenyl]-N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)pyridine-3-carboxamide is Nc1ncc(-c2ccc(C3CCN(CCF)C3)cc2)cc1C(=O)NC12CCC(O)(CC1)CC2.
What is the InChIKey of 2-amino-5-[4-[1-(2-fluoroethyl)pyrrolidin-3-yl]phenyl]-N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)pyridine-3-carboxamide?
The InChIKey is YKVQTNHEYRQERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN4O2/c27-12-14-31-13-5-20(17-31)18-1-3-19(4-2-18)21-15-22(23(28)29-16-21)24(32)30-25-6-9-26(33,10-7-25)11-8-25/h1-4,15-16,20,33H,5-14,17H2,(H2,28,29)(H,30,32).
What are the key properties of 2-amino-5-[4-[1-(2-fluoroethyl)pyrrolidin-3-yl]phenyl]-N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)pyridine-3-carboxamide?
2-amino-5-[4-[1-(2-fluoroethyl)pyrrolidin-3-yl]phenyl]-N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)pyridine-3-carboxamide has a molecular weight of 452.57 g/mol, XLogP of 3.66, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[4-[1-(2-fluoroethyl)pyrrolidin-3-yl]phenyl]-N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)pyridine-3-carboxamide is sourced from PubChem (CID 134203030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).