2-[[5-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl]methyl]-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide

C28H32FN9O3 — CID 175727130

IUPAC2-[[5-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl]methyl]-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide
SMILESCOc1cc(-c2cc(C(=O)N3CCC(C(N)=O)CC34CC4Cc3ncc(N4C[C@H]5C[C@@H]4CN5)cn3)[nH]n2)c(F)cn1
InChIInChI=1S/C28H32FN9O3/c1-41-25-6-20(21(29)13-34-25)22-7-23(36-35-22)27(40)38-3-2-15(26(30)39)8-28(38)9-16(28)4-24-32-11-19(12-33-24)37-14-17-5-18(37)10-31-17/h6-7,11-13,15-18,31H,2-5,8-10,14H2,1H3,(H2,30,39)(H,35,36)/t15?,16?,17-,18-,28?/m1/s1
InChIKeyHQWKIKCLIHIQJI-RPPGKJNGSA-N
MW561.62 g/mol
LogP1.30
Rot. Bonds7

About 2-[[5-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl]methyl]-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide

2-[[5-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl]methyl]-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide (PubChem CID 175727130) has the molecular formula C28H32FN9O3 and a molecular weight of 561.62 g/mol. Its IUPAC name is 2-[[5-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl]methyl]-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide.

Molecular Properties

Compound Name2-[[5-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl]methyl]-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide
PubChem CID175727130
Molecular FormulaC28H32FN9O3
Molecular Weight561.62 g/mol
Exact Mass561.26
IUPAC Name2-[[5-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl]methyl]-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide
SMILESCOc1cc(-c2cc(C(=O)N3CCC(C(N)=O)CC34CC4Cc3ncc(N4C[C@H]5C[C@@H]4CN5)cn3)[nH]n2)c(F)cn1
InChIInChI=1S/C28H32FN9O3/c1-41-25-6-20(21(29)13-34-25)22-7-23(36-35-22)27(40)38-3-2-15(26(30)39)8-28(38)9-16(28)4-24-32-11-19(12-33-24)37-14-17-5-18(37)10-31-17/h6-7,11-13,15-18,31H,2-5,8-10,14H2,1H3,(H2,30,39)(H,35,36)/t15?,16?,17-,18-,28?/m1/s1
InChIKeyHQWKIKCLIHIQJI-RPPGKJNGSA-N
XLogP1.30
TPSA155.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.62
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[[5-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl]methyl]-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide with MolForge

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Related Compounds

2-[(1R)-1-(3-chloro-2-pyridinyl)ethyl]-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide
CID 167375053
2-[(3-chloro-5-methoxy-2-pyridinyl)methyl]-4-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide
CID 175726882
4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid
CID 163295658
2-[(1S)-1-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-yl)ethyl]-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide
CID 167375310
4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-methyl-4-azaspiro[2.5]octane-7-carboxamide
CID 167064924
1-[(3R,6S)-1-ethyl-6-(trifluoromethyl)piperidin-3-yl]-8-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxamide
CID 175726953
4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[3-hydroxy-4-(trifluoromethyl)cyclohexyl]-4-azaspiro[2.5]octane-7-carboxamide
CID 167064837
4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[4-(hydroxymethyl)-4-(trifluoromethyl)cyclohexyl]-4-azaspiro[2.5]octane-7-carboxamide
CID 175955494
(7S)-N-[(1S,3S,4R)-3,4-dihydroxy-4-(trifluoromethyl)cyclohexyl]-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide
CID 163295687
N-[(1R,3R,4S)-3,4-dihydroxy-4-(trifluoromethyl)cyclohexyl]-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide
CID 167375000
N-[(1S,3S,4R)-3,4-dihydroxy-4-(trifluoromethyl)cyclohexyl]-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide
CID 167375462
butyl 3-[[(7S)-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carbonyl]amino]azetidine-1-carboxylate
CID 175727064

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl]methyl]-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide?
The IUPAC name of 2-[[5-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl]methyl]-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide (CID 175727130) is 2-[[5-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl]methyl]-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide.
What is the SMILES notation for 2-[[5-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl]methyl]-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide?
The canonical SMILES for 2-[[5-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl]methyl]-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide is COc1cc(-c2cc(C(=O)N3CCC(C(N)=O)CC34CC4Cc3ncc(N4C[C@H]5C[C@@H]4CN5)cn3)[nH]n2)c(F)cn1.
What is the InChIKey of 2-[[5-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl]methyl]-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide?
The InChIKey is HQWKIKCLIHIQJI-RPPGKJNGSA-N. The full InChI is InChI=1S/C28H32FN9O3/c1-41-25-6-20(21(29)13-34-25)22-7-23(36-35-22)27(40)38-3-2-15(26(30)39)8-28(38)9-16(28)4-24-32-11-19(12-33-24)37-14-17-5-18(37)10-31-17/h6-7,11-13,15-18,31H,2-5,8-10,14H2,1H3,(H2,30,39)(H,35,36)/t15?,16?,17-,18-,28?/m1/s1.
What are the key properties of 2-[[5-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl]methyl]-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide?
2-[[5-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl]methyl]-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide has a molecular weight of 561.62 g/mol, XLogP of 1.30, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl]methyl]-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide is sourced from PubChem (CID 175727130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).