(2-fluorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-3-(trifluoromethyl)piperazin-2-yl]-4-methoxypyrazol-1-yl]methanone

C28H29F5N6O4 — CID 150160124

IUPAC(2-fluorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-3-(trifluoromethyl)piperazin-2-yl]-4-methoxypyrazol-1-yl]methanone
SMILESCOc1c(C2C(C(F)(F)F)NCCN2C(=O)N2CCC(O)C2)nn(C(=O)c2ccccc2F)c1NCc1ccc(F)cc1
InChIInChI=1S/C28H29F5N6O4/c1-43-23-21(22-24(28(31,32)33)34-11-13-38(22)27(42)37-12-10-18(40)15-37)36-39(26(41)19-4-2-3-5-20(19)30)25(23)35-14-16-6-8-17(29)9-7-16/h2-9,18,22,24,34-35,40H,10-15H2,1H3
InChIKeyFHBVBMVCXLCWSM-UHFFFAOYSA-N
MW608.57 g/mol
LogP3.53
Rot. Bonds6

About (2-fluorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-3-(trifluoromethyl)piperazin-2-yl]-4-methoxypyrazol-1-yl]methanone

(2-fluorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-3-(trifluoromethyl)piperazin-2-yl]-4-methoxypyrazol-1-yl]methanone (PubChem CID 150160124) has the molecular formula C28H29F5N6O4 and a molecular weight of 608.57 g/mol. Its IUPAC name is (2-fluorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-3-(trifluoromethyl)piperazin-2-yl]-4-methoxypyrazol-1-yl]methanone.

Molecular Properties

Compound Name(2-fluorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-3-(trifluoromethyl)piperazin-2-yl]-4-methoxypyrazol-1-yl]methanone
PubChem CID150160124
Molecular FormulaC28H29F5N6O4
Molecular Weight608.57 g/mol
Exact Mass608.22
IUPAC Name(2-fluorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-3-(trifluoromethyl)piperazin-2-yl]-4-methoxypyrazol-1-yl]methanone
SMILESCOc1c(C2C(C(F)(F)F)NCCN2C(=O)N2CCC(O)C2)nn(C(=O)c2ccccc2F)c1NCc1ccc(F)cc1
InChIInChI=1S/C28H29F5N6O4/c1-43-23-21(22-24(28(31,32)33)34-11-13-38(22)27(42)37-12-10-18(40)15-37)36-39(26(41)19-4-2-3-5-20(19)30)25(23)35-14-16-6-8-17(29)9-7-16/h2-9,18,22,24,34-35,40H,10-15H2,1H3
InChIKeyFHBVBMVCXLCWSM-UHFFFAOYSA-N
XLogP3.53
TPSA111.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.57
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2-fluorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-3-(trifluoromethyl)piperazin-2-yl]-4-methoxypyrazol-1-yl]methanone with MolForge

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Related Compounds

3-[5-[(4-Fluorophenyl)methylamino]-4-methoxy-3-[1-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid
CID 122508973
[5-[(4-Fluorophenyl)methylamino]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-2-methylpiperidin-3-yl]-4-methoxypyrazol-1-yl]-phenylmethanone
CID 135305931
3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-1-(2-fluorobenzoyl)-4-methoxypyrazol-3-yl]-N,N-dimethyl-2-(trifluoromethyl)piperidine-1-carboxamide
CID 150126569
3-[5-[[4-(Aminomethyl)phenyl]methyl-methylamino]-1-(2-fluorobenzoyl)-4-methoxypyrazol-3-yl]-1-(3-hydroxypyrrolidine-1-carbonyl)-4-(trifluoromethyl)piperidine-2-carboxylic acid
CID 151044127
[5-[[4-(Aminomethyl)phenyl]methylamino]-3-[4-(3-hydroxypyrrolidin-1-yl)sulfonyl-3-(trifluoromethyl)piperazin-2-yl]-4-methoxypyrazol-1-yl]-(2-fluorophenyl)methanone
CID 158863743
[5-[(4-Fluorophenyl)methylamino]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-3-methylpiperidin-4-yl]-4-methylpyrazol-1-yl]-phenylmethanone
CID 160851325
[5-[[4-(Aminomethyl)phenyl]methyl-methylamino]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-4-(trifluoromethyl)piperidin-3-yl]-4-methoxypyrazol-1-yl]-(2-fluorophenyl)methanone
CID 175789161
5-[5-(Benzylamino)-1-(2-fluorobenzoyl)-4-methylpyrazol-3-yl]-1-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-(trifluoromethyl)piperidin-2-one
CID 175789208
3-[1-benzoyl-5-[(4-carbamimidoylphenyl)methylamino]-4-methoxypyrazol-3-yl]-N,N,4-trimethylpiperidine-1-carboxamide
CID 159308984
[5-[[4-(Aminomethyl)phenyl]methylamino]-4-methoxy-3-(2-methylazetidin-3-yl)pyrazol-1-yl]-phenylmethanone
CID 160405413

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-3-(trifluoromethyl)piperazin-2-yl]-4-methoxypyrazol-1-yl]methanone?
The IUPAC name of (2-fluorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-3-(trifluoromethyl)piperazin-2-yl]-4-methoxypyrazol-1-yl]methanone (CID 150160124) is (2-fluorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-3-(trifluoromethyl)piperazin-2-yl]-4-methoxypyrazol-1-yl]methanone.
What is the SMILES notation for (2-fluorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-3-(trifluoromethyl)piperazin-2-yl]-4-methoxypyrazol-1-yl]methanone?
The canonical SMILES for (2-fluorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-3-(trifluoromethyl)piperazin-2-yl]-4-methoxypyrazol-1-yl]methanone is COc1c(C2C(C(F)(F)F)NCCN2C(=O)N2CCC(O)C2)nn(C(=O)c2ccccc2F)c1NCc1ccc(F)cc1.
What is the InChIKey of (2-fluorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-3-(trifluoromethyl)piperazin-2-yl]-4-methoxypyrazol-1-yl]methanone?
The InChIKey is FHBVBMVCXLCWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F5N6O4/c1-43-23-21(22-24(28(31,32)33)34-11-13-38(22)27(42)37-12-10-18(40)15-37)36-39(26(41)19-4-2-3-5-20(19)30)25(23)35-14-16-6-8-17(29)9-7-16/h2-9,18,22,24,34-35,40H,10-15H2,1H3.
What are the key properties of (2-fluorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-3-(trifluoromethyl)piperazin-2-yl]-4-methoxypyrazol-1-yl]methanone?
(2-fluorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-3-(trifluoromethyl)piperazin-2-yl]-4-methoxypyrazol-1-yl]methanone has a molecular weight of 608.57 g/mol, XLogP of 3.53, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-3-(trifluoromethyl)piperazin-2-yl]-4-methoxypyrazol-1-yl]methanone is sourced from PubChem (CID 150160124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).