(2S)-N-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]-N-methyl-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]propanamide

C25H31N7O2 — CID 167127048

IUPAC(2S)-N-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]-N-methyl-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]propanamide
SMILESC[C@@H](C(=O)N(C)c1cnc2nc(-c3n[nH]c4c3C[C@@H]3C[C@]3(C)C4)[nH]c2c1)N1C[C@H]2CC[C@@H]1CO2
InChIInChI=1S/C25H31N7O2/c1-13(32-11-17-5-4-15(32)12-34-17)24(33)31(3)16-7-19-22(26-10-16)28-23(27-19)21-18-6-14-8-25(14,2)9-20(18)29-30-21/h7,10,13-15,17H,4-6,8-9,11-12H2,1-3H3,(H,29,30)(H,26,27,28)/t13-,14+,15+,17+,25+/m0/s1
InChIKeyQHBSAPZVAQFMKD-BUPGLTQYSA-N
MW461.57 g/mol
LogP2.69
Rot. Bonds4

About (2S)-N-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]-N-methyl-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]propanamide

(2S)-N-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]-N-methyl-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]propanamide (PubChem CID 167127048) has the molecular formula C25H31N7O2 and a molecular weight of 461.57 g/mol. Its IUPAC name is (2S)-N-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]-N-methyl-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]-N-methyl-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]propanamide
PubChem CID167127048
Molecular FormulaC25H31N7O2
Molecular Weight461.57 g/mol
Exact Mass461.25
IUPAC Name(2S)-N-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]-N-methyl-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]propanamide
SMILESC[C@@H](C(=O)N(C)c1cnc2nc(-c3n[nH]c4c3C[C@@H]3C[C@]3(C)C4)[nH]c2c1)N1C[C@H]2CC[C@@H]1CO2
InChIInChI=1S/C25H31N7O2/c1-13(32-11-17-5-4-15(32)12-34-17)24(33)31(3)16-7-19-22(26-10-16)28-23(27-19)21-18-6-14-8-25(14,2)9-20(18)29-30-21/h7,10,13-15,17H,4-6,8-9,11-12H2,1-3H3,(H,29,30)(H,26,27,28)/t13-,14+,15+,17+,25+/m0/s1
InChIKeyQHBSAPZVAQFMKD-BUPGLTQYSA-N
XLogP2.69
TPSA103.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]-N-methyl-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]propanamide with MolForge

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Related Compounds

N-[2-[(5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]-2-cyclohexyl-N-methylacetamide
CID 171431412
(2R)-N-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]-N-ethyl-2-morpholin-4-ylpropanamide
CID 171431458
N-[2-[(5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]-N-methyl-2-(2-oxopiperidin-1-yl)acetamide
CID 164532284
N-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-5-fluoro-1H-imidazo[4,5-b]pyridin-6-yl]-N-methyl-2-morpholin-4-ylpropanamide
CID 174225209
(2S)-N-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-imidazo[4,5-b]pyridin-6-yl]-N-methyl-2-morpholin-4-ylpropanamide
CID 164532337
(2S)-N-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-5-(2-methoxyethoxy)-1H-imidazo[4,5-b]pyridin-6-yl]-N-methyl-2-morpholin-4-ylpropanamide
CID 171431459
(2S)-N-[2-[(8S)-9,9-difluoro-8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]-N-methyl-2-morpholin-4-ylpropanamide
CID 167127036
N-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-imidazo[4,5-b]pyridin-6-yl]-2-ethyl-N-methylbutanamide
CID 164532285
N-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-6-methyl-1H-benzimidazol-5-yl]-N-methyl-2-(2-oxopyrrolidin-1-yl)propanamide
CID 171441649
N-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-imidazo[4,5-b]pyridin-6-yl]-N,4-dimethylpentanamide
CID 164532314
N-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-imidazo[4,5-b]pyridin-6-yl]-N-methylcyclobutanecarboxamide
CID 167127009
N-[2-[(4aS,5aR)-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]-N-ethyl-2-morpholin-4-ylpropanamide
CID 174225167

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]-N-methyl-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]propanamide?
The IUPAC name of (2S)-N-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]-N-methyl-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]propanamide (CID 167127048) is (2S)-N-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]-N-methyl-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]propanamide.
What is the SMILES notation for (2S)-N-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]-N-methyl-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]propanamide?
The canonical SMILES for (2S)-N-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]-N-methyl-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]propanamide is C[C@@H](C(=O)N(C)c1cnc2nc(-c3n[nH]c4c3C[C@@H]3C[C@]3(C)C4)[nH]c2c1)N1C[C@H]2CC[C@@H]1CO2.
What is the InChIKey of (2S)-N-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]-N-methyl-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]propanamide?
The InChIKey is QHBSAPZVAQFMKD-BUPGLTQYSA-N. The full InChI is InChI=1S/C25H31N7O2/c1-13(32-11-17-5-4-15(32)12-34-17)24(33)31(3)16-7-19-22(26-10-16)28-23(27-19)21-18-6-14-8-25(14,2)9-20(18)29-30-21/h7,10,13-15,17H,4-6,8-9,11-12H2,1-3H3,(H,29,30)(H,26,27,28)/t13-,14+,15+,17+,25+/m0/s1.
What are the key properties of (2S)-N-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]-N-methyl-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]propanamide?
(2S)-N-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]-N-methyl-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]propanamide has a molecular weight of 461.57 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]-N-methyl-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]propanamide is sourced from PubChem (CID 167127048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).