N-[4-(1,1-difluoro-2-hydroxyethyl)cyclohexyl]-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide

C26H32F3N5O4 — CID 167064865

IUPACN-[4-(1,1-difluoro-2-hydroxyethyl)cyclohexyl]-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(=O)NC4CCC(C(F)(F)CO)CC4)CC34CC4)[nH]n2)c(F)cn1
InChIInChI=1S/C26H32F3N5O4/c1-38-22-10-18(19(27)13-30-22)20-11-21(33-32-20)24(37)34-9-6-15(12-25(34)7-8-25)23(36)31-17-4-2-16(3-5-17)26(28,29)14-35/h10-11,13,15-17,35H,2-9,12,14H2,1H3,(H,31,36)(H,32,33)
InChIKeyLPZAUSLQNQIRJZ-UHFFFAOYSA-N
MW535.57 g/mol
LogP3.31
Rot. Bonds7

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

N-[4-(1,1-difluoro-2-hydroxyethyl)cyclohexyl]-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide (PubChem CID 167064865) has the molecular formula C26H32F3N5O4 and a molecular weight of 535.57 g/mol. Its IUPAC name is N-[4-(1,1-difluoro-2-hydroxyethyl)cyclohexyl]-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide.

Molecular Properties

Compound NameN-[4-(1,1-difluoro-2-hydroxyethyl)cyclohexyl]-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide
PubChem CID167064865
Molecular FormulaC26H32F3N5O4
Molecular Weight535.57 g/mol
Exact Mass535.24
IUPAC NameN-[4-(1,1-difluoro-2-hydroxyethyl)cyclohexyl]-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(=O)NC4CCC(C(F)(F)CO)CC4)CC34CC4)[nH]n2)c(F)cn1
InChIInChI=1S/C26H32F3N5O4/c1-38-22-10-18(19(27)13-30-22)20-11-21(33-32-20)24(37)34-9-6-15(12-25(34)7-8-25)23(36)31-17-4-2-16(3-5-17)26(28,29)14-35/h10-11,13,15-17,35H,2-9,12,14H2,1H3,(H,31,36)(H,32,33)
InChIKeyLPZAUSLQNQIRJZ-UHFFFAOYSA-N
XLogP3.31
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.57
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,1-difluoro-2-hydroxyethyl)cyclohexyl]-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide?
The IUPAC name of N-[4-(1,1-difluoro-2-hydroxyethyl)cyclohexyl]-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide (CID 167064865) is N-[4-(1,1-difluoro-2-hydroxyethyl)cyclohexyl]-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 N-[4-(1,1-difluoro-2-hydroxyethyl)cyclohexyl]-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide?
The canonical SMILES for N-[4-(1,1-difluoro-2-hydroxyethyl)cyclohexyl]-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(=O)NC4CCC(C(F)(F)CO)CC4)CC34CC4)[nH]n2)c(F)cn1.
What is the InChIKey of N-[4-(1,1-difluoro-2-hydroxyethyl)cyclohexyl]-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide?
The InChIKey is LPZAUSLQNQIRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N5O4/c1-38-22-10-18(19(27)13-30-22)20-11-21(33-32-20)24(37)34-9-6-15(12-25(34)7-8-25)23(36)31-17-4-2-16(3-5-17)26(28,29)14-35/h10-11,13,15-17,35H,2-9,12,14H2,1H3,(H,31,36)(H,32,33).
What are the key properties of N-[4-(1,1-difluoro-2-hydroxyethyl)cyclohexyl]-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide?
N-[4-(1,1-difluoro-2-hydroxyethyl)cyclohexyl]-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide has a molecular weight of 535.57 g/mol, XLogP of 3.31, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,1-difluoro-2-hydroxyethyl)cyclohexyl]-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide is sourced from PubChem (CID 167064865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).