8-[1-[4-chloro-3-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1-(4-fluorophenyl)-1,8-diazaspiro[4.5]decan-4-one

C30H24ClF4N5O2 — CID 152943873

IUPAC8-[1-[4-chloro-3-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1-(4-fluorophenyl)-1,8-diazaspiro[4.5]decan-4-one
SMILESO=C(c1cc(-c2cccnc2)n(-c2ccc(Cl)c(C(F)(F)F)c2)n1)N1CCC2(CC1)C(=O)CCN2c1ccc(F)cc1
InChIInChI=1S/C30H24ClF4N5O2/c31-24-8-7-22(16-23(24)30(33,34)35)40-26(19-2-1-12-36-18-19)17-25(37-40)28(42)38-14-10-29(11-15-38)27(41)9-13-39(29)21-5-3-20(32)4-6-21/h1-8,12,16-18H,9-11,13-15H2
InChIKeyUNIZPKVALZWJLA-UHFFFAOYSA-N
MW598.00 g/mol
LogP6.20
Rot. Bonds4

About 8-[1-[4-chloro-3-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1-(4-fluorophenyl)-1,8-diazaspiro[4.5]decan-4-one

8-[1-[4-chloro-3-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1-(4-fluorophenyl)-1,8-diazaspiro[4.5]decan-4-one (PubChem CID 152943873) has the molecular formula C30H24ClF4N5O2 and a molecular weight of 598.00 g/mol. Its IUPAC name is 8-[1-[4-chloro-3-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1-(4-fluorophenyl)-1,8-diazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-[1-[4-chloro-3-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1-(4-fluorophenyl)-1,8-diazaspiro[4.5]decan-4-one
PubChem CID152943873
Molecular FormulaC30H24ClF4N5O2
Molecular Weight598.00 g/mol
Exact Mass597.16
IUPAC Name8-[1-[4-chloro-3-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1-(4-fluorophenyl)-1,8-diazaspiro[4.5]decan-4-one
SMILESO=C(c1cc(-c2cccnc2)n(-c2ccc(Cl)c(C(F)(F)F)c2)n1)N1CCC2(CC1)C(=O)CCN2c1ccc(F)cc1
InChIInChI=1S/C30H24ClF4N5O2/c31-24-8-7-22(16-23(24)30(33,34)35)40-26(19-2-1-12-36-18-19)17-25(37-40)28(42)38-14-10-29(11-15-38)27(41)9-13-39(29)21-5-3-20(32)4-6-21/h1-8,12,16-18H,9-11,13-15H2
InChIKeyUNIZPKVALZWJLA-UHFFFAOYSA-N
XLogP6.20
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.00
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 16284604
N-(4-chloro-3-(trifluoromethyl)phenyl)-1-(2-(pyridin-4-yl)ethyl)-1H-pyrazole-5-carboxamide
CID 44431910
1-(2-((2S,4R)-2-(2''-chloro-2,4'',5''-trifluorobiphenyl-3-ylcarbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-1H-pyrazolo[3,4-c]pyridine-3-carboxamide
CID 118323647
N-[3-[(E)-3-(2-chlorophenyl)prop-2-enoyl]phenyl]-3-pyridin-4-yl-1H-pyrazole-5-carboxamide
CID 134136384
(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-3-(2-methylpyridin-4-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 117823728
(7S)-5-(4-chlorophenyl)-7-methyl-3-(2-methyl-4-pyridinyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 117823866
5-[(6-Chloro-3-pyridinyl)methyl]-2-phenyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 44589371
5-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-3,4-dimethyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one
CID 134802214
5-[1-(6-chloropyridine-3-carbonyl)piperidin-3-yl]-3-methyl-1-phenyl-4-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one
CID 134803511
1-[5-(3-Chloro-5-fluoro-phenyl)-1-[2-(trifluoromethyl)-4-pyridyl]pyrazole-3-carbonyl]imidazolidin-4-one
CID 71575736
4-[5-(3-Chloro-5-fluoro-phenyl)-1-[2-(trifluoromethyl)-4-pyridyl]pyrazole-3-carbonyl]piperazin-2-one
CID 71575737

Frequently Asked Questions

What is the IUPAC name of 8-[1-[4-chloro-3-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1-(4-fluorophenyl)-1,8-diazaspiro[4.5]decan-4-one?
The IUPAC name of 8-[1-[4-chloro-3-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1-(4-fluorophenyl)-1,8-diazaspiro[4.5]decan-4-one (CID 152943873) is 8-[1-[4-chloro-3-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1-(4-fluorophenyl)-1,8-diazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-[1-[4-chloro-3-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1-(4-fluorophenyl)-1,8-diazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-[1-[4-chloro-3-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1-(4-fluorophenyl)-1,8-diazaspiro[4.5]decan-4-one is O=C(c1cc(-c2cccnc2)n(-c2ccc(Cl)c(C(F)(F)F)c2)n1)N1CCC2(CC1)C(=O)CCN2c1ccc(F)cc1.
What is the InChIKey of 8-[1-[4-chloro-3-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1-(4-fluorophenyl)-1,8-diazaspiro[4.5]decan-4-one?
The InChIKey is UNIZPKVALZWJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClF4N5O2/c31-24-8-7-22(16-23(24)30(33,34)35)40-26(19-2-1-12-36-18-19)17-25(37-40)28(42)38-14-10-29(11-15-38)27(41)9-13-39(29)21-5-3-20(32)4-6-21/h1-8,12,16-18H,9-11,13-15H2.
What are the key properties of 8-[1-[4-chloro-3-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1-(4-fluorophenyl)-1,8-diazaspiro[4.5]decan-4-one?
8-[1-[4-chloro-3-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1-(4-fluorophenyl)-1,8-diazaspiro[4.5]decan-4-one has a molecular weight of 598.00 g/mol, XLogP of 6.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[4-chloro-3-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1-(4-fluorophenyl)-1,8-diazaspiro[4.5]decan-4-one is sourced from PubChem (CID 152943873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).