1-(3-chloro-4-fluorophenyl)-8-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]-1,8-diazaspiro[4.5]decan-4-one;1-(4-fluoro-3,5-dimethylphenyl)-8-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]-1,8-diazaspiro[4.5]decan-4-one;methane

C61H53ClF8N10O4 — CID 159179178

IUPAC1-(3-chloro-4-fluorophenyl)-8-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]-1,8-diazaspiro[4.5]decan-4-one;1-(4-fluoro-3,5-dimethylphenyl)-8-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]-1,8-diazaspiro[4.5]decan-4-one;methane
SMILESC.Cc1cc(N2CCC(=O)C23CCN(C(=O)c2cc(-c4cccnc4)n(-c4cc(F)c(F)c(F)c4)n2)CC3)cc(C)c1F.O=C(c1cc(-c2cccnc2)n(-c2cc(F)c(F)c(F)c2)n1)N1CCC2(CC1)C(=O)CCN2c1ccc(F)c(Cl)c1
InChIInChI=1S/C31H27F4N5O2.C29H22ClF4N5O2.CH4/c1-18-12-21(13-19(2)28(18)34)39-9-5-27(41)31(39)6-10-38(11-7-31)30(42)25-16-26(20-4-3-8-36-17-20)40(37-25)22-14-23(32)29(35)24(33)15-22;30-20-12-18(3-4-21(20)31)38-9-5-26(40)29(38)6-10-37(11-7-29)28(41)24-15-25(17-2-1-8-35-16-17)39(36-24)19-13-22(32)27(34)23(33)14-19;/h3-4,8,12-17H,5-7,9-11H2,1-2H3;1-4,8,12-16H,5-7,9-11H2;1H4
InChIKeyKMQZEYCLAXJNEG-UHFFFAOYSA-N
MW1177.60 g/mol
LogP11.80
Rot. Bonds8

About 1-(3-chloro-4-fluorophenyl)-8-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]-1,8-diazaspiro[4.5]decan-4-one;1-(4-fluoro-3,5-dimethylphenyl)-8-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]-1,8-diazaspiro[4.5]decan-4-one;methane

1-(3-chloro-4-fluorophenyl)-8-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]-1,8-diazaspiro[4.5]decan-4-one;1-(4-fluoro-3,5-dimethylphenyl)-8-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]-1,8-diazaspiro[4.5]decan-4-one;methane (PubChem CID 159179178) has the molecular formula C61H53ClF8N10O4 and a molecular weight of 1177.60 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-8-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]-1,8-diazaspiro[4.5]decan-4-one;1-(4-fluoro-3,5-dimethylphenyl)-8-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]-1,8-diazaspiro[4.5]decan-4-one;methane.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-8-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]-1,8-diazaspiro[4.5]decan-4-one;1-(4-fluoro-3,5-dimethylphenyl)-8-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]-1,8-diazaspiro[4.5]decan-4-one;methane
PubChem CID159179178
Molecular FormulaC61H53ClF8N10O4
Molecular Weight1177.60 g/mol
Exact Mass1176.38
IUPAC Name1-(3-chloro-4-fluorophenyl)-8-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]-1,8-diazaspiro[4.5]decan-4-one;1-(4-fluoro-3,5-dimethylphenyl)-8-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]-1,8-diazaspiro[4.5]decan-4-one;methane
SMILESC.Cc1cc(N2CCC(=O)C23CCN(C(=O)c2cc(-c4cccnc4)n(-c4cc(F)c(F)c(F)c4)n2)CC3)cc(C)c1F.O=C(c1cc(-c2cccnc2)n(-c2cc(F)c(F)c(F)c2)n1)N1CCC2(CC1)C(=O)CCN2c1ccc(F)c(Cl)c1
InChIInChI=1S/C31H27F4N5O2.C29H22ClF4N5O2.CH4/c1-18-12-21(13-19(2)28(18)34)39-9-5-27(41)31(39)6-10-38(11-7-31)30(42)25-16-26(20-4-3-8-36-17-20)40(37-25)22-14-23(32)29(35)24(33)15-22;30-20-12-18(3-4-21(20)31)38-9-5-26(40)29(38)6-10-37(11-7-29)28(41)24-15-25(17-2-1-8-35-16-17)39(36-24)19-13-22(32)27(34)23(33)14-19;/h3-4,8,12-17H,5-7,9-11H2,1-2H3;1-4,8,12-16H,5-7,9-11H2;1H4
InChIKeyKMQZEYCLAXJNEG-UHFFFAOYSA-N
XLogP11.80
TPSA142.66 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001177.60
LogP ≤ 511.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 1-(3-chloro-4-fluorophenyl)-8-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]-1,8-diazaspiro[4.5]decan-4-one;1-(4-fluoro-3,5-dimethylphenyl)-8-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]-1,8-diazaspiro[4.5]decan-4-one;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-8-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]-1,8-diazaspiro[4.5]decan-4-one;1-(4-fluoro-3,5-dimethylphenyl)-8-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]-1,8-diazaspiro[4.5]decan-4-one;methane?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-8-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]-1,8-diazaspiro[4.5]decan-4-one;1-(4-fluoro-3,5-dimethylphenyl)-8-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]-1,8-diazaspiro[4.5]decan-4-one;methane (CID 159179178) is 1-(3-chloro-4-fluorophenyl)-8-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]-1,8-diazaspiro[4.5]decan-4-one;1-(4-fluoro-3,5-dimethylphenyl)-8-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]-1,8-diazaspiro[4.5]decan-4-one;methane.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-8-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]-1,8-diazaspiro[4.5]decan-4-one;1-(4-fluoro-3,5-dimethylphenyl)-8-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]-1,8-diazaspiro[4.5]decan-4-one;methane?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-8-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]-1,8-diazaspiro[4.5]decan-4-one;1-(4-fluoro-3,5-dimethylphenyl)-8-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]-1,8-diazaspiro[4.5]decan-4-one;methane is C.Cc1cc(N2CCC(=O)C23CCN(C(=O)c2cc(-c4cccnc4)n(-c4cc(F)c(F)c(F)c4)n2)CC3)cc(C)c1F.O=C(c1cc(-c2cccnc2)n(-c2cc(F)c(F)c(F)c2)n1)N1CCC2(CC1)C(=O)CCN2c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-8-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]-1,8-diazaspiro[4.5]decan-4-one;1-(4-fluoro-3,5-dimethylphenyl)-8-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]-1,8-diazaspiro[4.5]decan-4-one;methane?
The InChIKey is KMQZEYCLAXJNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F4N5O2.C29H22ClF4N5O2.CH4/c1-18-12-21(13-19(2)28(18)34)39-9-5-27(41)31(39)6-10-38(11-7-31)30(42)25-16-26(20-4-3-8-36-17-20)40(37-25)22-14-23(32)29(35)24(33)15-22;30-20-12-18(3-4-21(20)31)38-9-5-26(40)29(38)6-10-37(11-7-29)28(41)24-15-25(17-2-1-8-35-16-17)39(36-24)19-13-22(32)27(34)23(33)14-19;/h3-4,8,12-17H,5-7,9-11H2,1-2H3;1-4,8,12-16H,5-7,9-11H2;1H4.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-8-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]-1,8-diazaspiro[4.5]decan-4-one;1-(4-fluoro-3,5-dimethylphenyl)-8-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]-1,8-diazaspiro[4.5]decan-4-one;methane?
1-(3-chloro-4-fluorophenyl)-8-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]-1,8-diazaspiro[4.5]decan-4-one;1-(4-fluoro-3,5-dimethylphenyl)-8-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]-1,8-diazaspiro[4.5]decan-4-one;methane has a molecular weight of 1177.60 g/mol, XLogP of 11.80, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-8-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]-1,8-diazaspiro[4.5]decan-4-one;1-(4-fluoro-3,5-dimethylphenyl)-8-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]-1,8-diazaspiro[4.5]decan-4-one;methane is sourced from PubChem (CID 159179178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).