N-[(S)-(4,4-difluorocyclohexyl)-[5-[(3S)-4-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)morpholin-3-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide

C28H32F3N7O4 — CID 156838995

IUPACN-[(S)-(4,4-difluorocyclohexyl)-[5-[(3S)-4-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)morpholin-3-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide
SMILESCCc1nonc1C(=O)N[C@H](c1nc2nc([C@H]3COCCN3C(=O)C34CC(F)(C3)C4)ccc2[nH]1)C1CCC(F)(F)CC1
InChIInChI=1S/C28H32F3N7O4/c1-2-16-21(37-42-36-16)24(39)34-20(15-5-7-28(30,31)8-6-15)23-33-18-4-3-17(32-22(18)35-23)19-11-41-10-9-38(19)25(40)26-12-27(29,13-26)14-26/h3-4,15,19-20H,2,5-14H2,1H3,(H,34,39)(H,32,33,35)/t19-,20+,26?,27?/m1/s1
InChIKeyISQHWNUVLYJPBL-OUUGIMOJSA-N
MW587.60 g/mol
LogP3.99
Rot. Bonds7

About N-[(S)-(4,4-difluorocyclohexyl)-[5-[(3S)-4-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)morpholin-3-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide

N-[(S)-(4,4-difluorocyclohexyl)-[5-[(3S)-4-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)morpholin-3-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide (PubChem CID 156838995) has the molecular formula C28H32F3N7O4 and a molecular weight of 587.60 g/mol. Its IUPAC name is N-[(S)-(4,4-difluorocyclohexyl)-[5-[(3S)-4-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)morpholin-3-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound NameN-[(S)-(4,4-difluorocyclohexyl)-[5-[(3S)-4-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)morpholin-3-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide
PubChem CID156838995
Molecular FormulaC28H32F3N7O4
Molecular Weight587.60 g/mol
Exact Mass587.25
IUPAC NameN-[(S)-(4,4-difluorocyclohexyl)-[5-[(3S)-4-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)morpholin-3-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide
SMILESCCc1nonc1C(=O)N[C@H](c1nc2nc([C@H]3COCCN3C(=O)C34CC(F)(C3)C4)ccc2[nH]1)C1CCC(F)(F)CC1
InChIInChI=1S/C28H32F3N7O4/c1-2-16-21(37-42-36-16)24(39)34-20(15-5-7-28(30,31)8-6-15)23-33-18-4-3-17(32-22(18)35-23)19-11-41-10-9-38(19)25(40)26-12-27(29,13-26)14-26/h3-4,15,19-20H,2,5-14H2,1H3,(H,34,39)(H,32,33,35)/t19-,20+,26?,27?/m1/s1
InChIKeyISQHWNUVLYJPBL-OUUGIMOJSA-N
XLogP3.99
TPSA139.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.60
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(S)-(4,4-difluorocyclohexyl)-[5-[(3S)-4-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)morpholin-3-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4,4-difluorocyclohexyl)-[5-[(3S)-4-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)morpholin-3-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of N-[(S)-(4,4-difluorocyclohexyl)-[5-[(3S)-4-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)morpholin-3-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide (CID 156838995) is N-[(S)-(4,4-difluorocyclohexyl)-[5-[(3S)-4-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)morpholin-3-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for N-[(S)-(4,4-difluorocyclohexyl)-[5-[(3S)-4-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)morpholin-3-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for N-[(S)-(4,4-difluorocyclohexyl)-[5-[(3S)-4-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)morpholin-3-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide is CCc1nonc1C(=O)N[C@H](c1nc2nc([C@H]3COCCN3C(=O)C34CC(F)(C3)C4)ccc2[nH]1)C1CCC(F)(F)CC1.
What is the InChIKey of N-[(S)-(4,4-difluorocyclohexyl)-[5-[(3S)-4-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)morpholin-3-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is ISQHWNUVLYJPBL-OUUGIMOJSA-N. The full InChI is InChI=1S/C28H32F3N7O4/c1-2-16-21(37-42-36-16)24(39)34-20(15-5-7-28(30,31)8-6-15)23-33-18-4-3-17(32-22(18)35-23)19-11-41-10-9-38(19)25(40)26-12-27(29,13-26)14-26/h3-4,15,19-20H,2,5-14H2,1H3,(H,34,39)(H,32,33,35)/t19-,20+,26?,27?/m1/s1.
What are the key properties of N-[(S)-(4,4-difluorocyclohexyl)-[5-[(3S)-4-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)morpholin-3-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide?
N-[(S)-(4,4-difluorocyclohexyl)-[5-[(3S)-4-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)morpholin-3-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 587.60 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(4,4-difluorocyclohexyl)-[5-[(3S)-4-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)morpholin-3-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 156838995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).