(7S)-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[(1R)-1-(4-hydroxy-1-bicyclo[2.2.2]octanyl)ethyl]-4-azaspiro[2.5]octane-7-carboxamide

C28H36FN5O4 — CID 163296019

IUPAC(7S)-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[(1R)-1-(4-hydroxy-1-bicyclo[2.2.2]octanyl)ethyl]-4-azaspiro[2.5]octane-7-carboxamide
SMILESCOc1cc(-c2cc(C(=O)N3CC[C@H](C(=O)N[C@H](C)C45CCC(O)(CC4)CC5)CC34CC4)[nH]n2)c(F)cn1
InChIInChI=1S/C28H36FN5O4/c1-17(26-4-9-28(37,10-5-26)11-6-26)31-24(35)18-3-12-34(27(15-18)7-8-27)25(36)22-14-21(32-33-22)19-13-23(38-2)30-16-20(19)29/h13-14,16-18,37H,3-12,15H2,1-2H3,(H,31,35)(H,32,33)/t17-,18+,26?,28?/m1/s1
InChIKeyUPKPPAQCUKYRKS-GVIHSXMGSA-N
MW525.63 g/mol
LogP3.59
Rot. Bonds6

About (7S)-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[(1R)-1-(4-hydroxy-1-bicyclo[2.2.2]octanyl)ethyl]-4-azaspiro[2.5]octane-7-carboxamide

(7S)-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[(1R)-1-(4-hydroxy-1-bicyclo[2.2.2]octanyl)ethyl]-4-azaspiro[2.5]octane-7-carboxamide (PubChem CID 163296019) has the molecular formula C28H36FN5O4 and a molecular weight of 525.63 g/mol. Its IUPAC name is (7S)-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[(1R)-1-(4-hydroxy-1-bicyclo[2.2.2]octanyl)ethyl]-4-azaspiro[2.5]octane-7-carboxamide.

Molecular Properties

Compound Name(7S)-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[(1R)-1-(4-hydroxy-1-bicyclo[2.2.2]octanyl)ethyl]-4-azaspiro[2.5]octane-7-carboxamide
PubChem CID163296019
Molecular FormulaC28H36FN5O4
Molecular Weight525.63 g/mol
Exact Mass525.28
IUPAC Name(7S)-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[(1R)-1-(4-hydroxy-1-bicyclo[2.2.2]octanyl)ethyl]-4-azaspiro[2.5]octane-7-carboxamide
SMILESCOc1cc(-c2cc(C(=O)N3CC[C@H](C(=O)N[C@H](C)C45CCC(O)(CC4)CC5)CC34CC4)[nH]n2)c(F)cn1
InChIInChI=1S/C28H36FN5O4/c1-17(26-4-9-28(37,10-5-26)11-6-26)31-24(35)18-3-12-34(27(15-18)7-8-27)25(36)22-14-21(32-33-22)19-13-23(38-2)30-16-20(19)29/h13-14,16-18,37H,3-12,15H2,1-2H3,(H,31,35)(H,32,33)/t17-,18+,26?,28?/m1/s1
InChIKeyUPKPPAQCUKYRKS-GVIHSXMGSA-N
XLogP3.59
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.63
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (7S)-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[(1R)-1-(4-hydroxy-1-bicyclo[2.2.2]octanyl)ethyl]-4-azaspiro[2.5]octane-7-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

3-(4-methoxyphenyl)-N-(2-methylpropyl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide
CID 70723555
3-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-4-pyridin-4-yl-1H-pyrazole-5-carboxamide
CID 24821773
1-(cyclopropylmethyl)-N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-hydroxy-2-methylpropyl]-4-pyridin-2-ylpyrazole-5-carboxamide
CID 140296559
[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazol-5-yl]-(2-methylpiperidin-1-yl)methanone;N-[4-(trifluoromethyl)cyclohexyl]formamide
CID 163294643
(7S)-N-[4-[2-(dimethylamino)ethoxy]-4-(trifluoromethyl)cyclohexyl]-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide
CID 163294645
4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carbaldehyde
CID 163294652
N-(4,4-difluorocyclohexyl)-1-[3-(2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]piperidine-4-carboxamide
CID 163294654
3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbaldehyde;1-methyl-N-[4-(trifluoromethyl)cyclohexyl]piperidine-4-carboxamide
CID 163294657
(7R)-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[(6R)-1-methyl-6-(trifluoromethyl)piperidin-3-yl]-4-azaspiro[2.5]octane-7-carboxamide
CID 163294662
4-azaspiro[2.5]octan-4-yl-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazol-5-yl]methanone;N-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methyl]formamide
CID 163294665
4-azaspiro[2.5]octan-4-yl-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazol-5-yl]methanone
CID 163294667
(1S,5R)-N-[4-amino-4-(trifluoromethyl)cyclohexyl]-8-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxamide
CID 163294669

Frequently Asked Questions

What is the IUPAC name of (7S)-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[(1R)-1-(4-hydroxy-1-bicyclo[2.2.2]octanyl)ethyl]-4-azaspiro[2.5]octane-7-carboxamide?
The IUPAC name of (7S)-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[(1R)-1-(4-hydroxy-1-bicyclo[2.2.2]octanyl)ethyl]-4-azaspiro[2.5]octane-7-carboxamide (CID 163296019) is (7S)-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[(1R)-1-(4-hydroxy-1-bicyclo[2.2.2]octanyl)ethyl]-4-azaspiro[2.5]octane-7-carboxamide.
What is the SMILES notation for (7S)-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[(1R)-1-(4-hydroxy-1-bicyclo[2.2.2]octanyl)ethyl]-4-azaspiro[2.5]octane-7-carboxamide?
The canonical SMILES for (7S)-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[(1R)-1-(4-hydroxy-1-bicyclo[2.2.2]octanyl)ethyl]-4-azaspiro[2.5]octane-7-carboxamide is COc1cc(-c2cc(C(=O)N3CC[C@H](C(=O)N[C@H](C)C45CCC(O)(CC4)CC5)CC34CC4)[nH]n2)c(F)cn1.
What is the InChIKey of (7S)-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[(1R)-1-(4-hydroxy-1-bicyclo[2.2.2]octanyl)ethyl]-4-azaspiro[2.5]octane-7-carboxamide?
The InChIKey is UPKPPAQCUKYRKS-GVIHSXMGSA-N. The full InChI is InChI=1S/C28H36FN5O4/c1-17(26-4-9-28(37,10-5-26)11-6-26)31-24(35)18-3-12-34(27(15-18)7-8-27)25(36)22-14-21(32-33-22)19-13-23(38-2)30-16-20(19)29/h13-14,16-18,37H,3-12,15H2,1-2H3,(H,31,35)(H,32,33)/t17-,18+,26?,28?/m1/s1.
What are the key properties of (7S)-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[(1R)-1-(4-hydroxy-1-bicyclo[2.2.2]octanyl)ethyl]-4-azaspiro[2.5]octane-7-carboxamide?
(7S)-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[(1R)-1-(4-hydroxy-1-bicyclo[2.2.2]octanyl)ethyl]-4-azaspiro[2.5]octane-7-carboxamide has a molecular weight of 525.63 g/mol, XLogP of 3.59, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[(1R)-1-(4-hydroxy-1-bicyclo[2.2.2]octanyl)ethyl]-4-azaspiro[2.5]octane-7-carboxamide is sourced from PubChem (CID 163296019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).