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

C25H29F4N5O5 — CID 167375000

IUPACN-[(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
SMILESCOc1cc(-c2cc(C(=O)N3CCC(C(=O)N[C@@H]4CC[C@@](O)(C(F)(F)F)[C@H](O)C4)CC34CC4)[nH]n2)c(F)cn1
InChIInChI=1S/C25H29F4N5O5/c1-39-20-9-15(16(26)12-30-20)17-10-18(33-32-17)22(37)34-7-3-13(11-23(34)5-6-23)21(36)31-14-2-4-24(38,19(35)8-14)25(27,28)29/h9-10,12-14,19,35,38H,2-8,11H2,1H3,(H,31,36)(H,32,33)/t13?,14-,19-,24+/m1/s1
InChIKeyRYIZPQNZDFYBGK-KMADKQKTSA-N
MW555.53 g/mol
LogP2.33
Rot. Bonds5

About 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

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 (PubChem CID 167375000) has the molecular formula C25H29F4N5O5 and a molecular weight of 555.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID167375000
Molecular FormulaC25H29F4N5O5
Molecular Weight555.53 g/mol
Exact Mass555.21
IUPAC NameN-[(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
SMILESCOc1cc(-c2cc(C(=O)N3CCC(C(=O)N[C@@H]4CC[C@@](O)(C(F)(F)F)[C@H](O)C4)CC34CC4)[nH]n2)c(F)cn1
InChIInChI=1S/C25H29F4N5O5/c1-39-20-9-15(16(26)12-30-20)17-10-18(33-32-17)22(37)34-7-3-13(11-23(34)5-6-23)21(36)31-14-2-4-24(38,19(35)8-14)25(27,28)29/h9-10,12-14,19,35,38H,2-8,11H2,1H3,(H,31,36)(H,32,33)/t13?,14-,19-,24+/m1/s1
InChIKeyRYIZPQNZDFYBGK-KMADKQKTSA-N
XLogP2.33
TPSA140.67 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.53
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(-c2cc(C(=O)N3CCC(C(=O)N[C@@H]4CC[C@@](O)(C(F)(F)F)[C@H](O)C4)CC34CC4)[nH]n2)c(F)cn1.
What is the InChIKey of 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?
The InChIKey is RYIZPQNZDFYBGK-KMADKQKTSA-N. The full InChI is InChI=1S/C25H29F4N5O5/c1-39-20-9-15(16(26)12-30-20)17-10-18(33-32-17)22(37)34-7-3-13(11-23(34)5-6-23)21(36)31-14-2-4-24(38,19(35)8-14)25(27,28)29/h9-10,12-14,19,35,38H,2-8,11H2,1H3,(H,31,36)(H,32,33)/t13?,14-,19-,24+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 555.53 g/mol, XLogP of 2.33, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167375000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).