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(7S)-4-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[4-methoxy-4-(trifluoromethyl)cyclohexyl]-4-azaspiro[2.5]octane-7-carboxamide

C26H31F4N5O3 — CID 163295021

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(7S)-4-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[4-methoxy-4-(trifluoromethyl)cyclohexyl]-4-azaspiro[2.5]octane-7-carboxamide
SMILESCOC1(C(F)(F)F)CCC(NC(=O)[C@H]2CCN(C(=O)c3cc(-c4cc(C)ncc4F)n[nH]3)C3(CC3)C2)CC1
InChIInChI=1S/C26H31F4N5O3/c1-15-11-18(19(27)14-31-15)20-12-21(34-33-20)23(37)35-10-5-16(13-24(35)8-9-24)22(36)32-17-3-6-25(38-2,7-4-17)26(28,29)30/h11-12,14,16-17H,3-10,13H2,1-2H3,(H,32,36)(H,33,34)/t16-,17?,25?/m0/s1
InChIKeyBQRJQQCJYYQSEQ-YSIXZZNSSA-N
MW537.56 g/mol
LogP4.31
Rot. Bonds5

About (7S)-4-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[4-methoxy-4-(trifluoromethyl)cyclohexyl]-4-azaspiro[2.5]octane-7-carboxamide

(7S)-4-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[4-methoxy-4-(trifluoromethyl)cyclohexyl]-4-azaspiro[2.5]octane-7-carboxamide (PubChem CID 163295021) has the molecular formula C26H31F4N5O3 and a molecular weight of 537.56 g/mol. Its IUPAC name is (7S)-4-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[4-methoxy-4-(trifluoromethyl)cyclohexyl]-4-azaspiro[2.5]octane-7-carboxamide.

Molecular Properties

Compound Name(7S)-4-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[4-methoxy-4-(trifluoromethyl)cyclohexyl]-4-azaspiro[2.5]octane-7-carboxamide
PubChem CID163295021
Molecular FormulaC26H31F4N5O3
Molecular Weight537.56 g/mol
Exact Mass537.24
IUPAC Name(7S)-4-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[4-methoxy-4-(trifluoromethyl)cyclohexyl]-4-azaspiro[2.5]octane-7-carboxamide
SMILESCOC1(C(F)(F)F)CCC(NC(=O)[C@H]2CCN(C(=O)c3cc(-c4cc(C)ncc4F)n[nH]3)C3(CC3)C2)CC1
InChIInChI=1S/C26H31F4N5O3/c1-15-11-18(19(27)14-31-15)20-12-21(34-33-20)23(37)35-10-5-16(13-24(35)8-9-24)22(36)32-17-3-6-25(38-2,7-4-17)26(28,29)30/h11-12,14,16-17H,3-10,13H2,1-2H3,(H,32,36)(H,33,34)/t16-,17?,25?/m0/s1
InChIKeyBQRJQQCJYYQSEQ-YSIXZZNSSA-N
XLogP4.31
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.56
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (7S)-4-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[4-methoxy-4-(trifluoromethyl)cyclohexyl]-4-azaspiro[2.5]octane-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-4-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[4-methoxy-4-(trifluoromethyl)cyclohexyl]-4-azaspiro[2.5]octane-7-carboxamide?
The IUPAC name of (7S)-4-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[4-methoxy-4-(trifluoromethyl)cyclohexyl]-4-azaspiro[2.5]octane-7-carboxamide (CID 163295021) is (7S)-4-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[4-methoxy-4-(trifluoromethyl)cyclohexyl]-4-azaspiro[2.5]octane-7-carboxamide.
What is the SMILES notation for (7S)-4-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[4-methoxy-4-(trifluoromethyl)cyclohexyl]-4-azaspiro[2.5]octane-7-carboxamide?
The canonical SMILES for (7S)-4-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[4-methoxy-4-(trifluoromethyl)cyclohexyl]-4-azaspiro[2.5]octane-7-carboxamide is COC1(C(F)(F)F)CCC(NC(=O)[C@H]2CCN(C(=O)c3cc(-c4cc(C)ncc4F)n[nH]3)C3(CC3)C2)CC1.
What is the InChIKey of (7S)-4-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[4-methoxy-4-(trifluoromethyl)cyclohexyl]-4-azaspiro[2.5]octane-7-carboxamide?
The InChIKey is BQRJQQCJYYQSEQ-YSIXZZNSSA-N. The full InChI is InChI=1S/C26H31F4N5O3/c1-15-11-18(19(27)14-31-15)20-12-21(34-33-20)23(37)35-10-5-16(13-24(35)8-9-24)22(36)32-17-3-6-25(38-2,7-4-17)26(28,29)30/h11-12,14,16-17H,3-10,13H2,1-2H3,(H,32,36)(H,33,34)/t16-,17?,25?/m0/s1.
What are the key properties of (7S)-4-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[4-methoxy-4-(trifluoromethyl)cyclohexyl]-4-azaspiro[2.5]octane-7-carboxamide?
(7S)-4-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[4-methoxy-4-(trifluoromethyl)cyclohexyl]-4-azaspiro[2.5]octane-7-carboxamide has a molecular weight of 537.56 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[4-methoxy-4-(trifluoromethyl)cyclohexyl]-4-azaspiro[2.5]octane-7-carboxamide is sourced from PubChem (CID 163295021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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