[5-[(4-fluorophenyl)methylamino]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-2-methylpiperidin-3-yl]-4-methoxypyrazol-1-yl]-phenylmethanone

C29H34FN5O4 — CID 135305931

IUPAC[5-[(4-fluorophenyl)methylamino]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-2-methylpiperidin-3-yl]-4-methoxypyrazol-1-yl]-phenylmethanone
SMILESCOc1c(C2CCCN(C(=O)N3CCC(O)C3)C2C)nn(C(=O)c2ccccc2)c1NCc1ccc(F)cc1
InChIInChI=1S/C29H34FN5O4/c1-19-24(9-6-15-34(19)29(38)33-16-14-23(36)18-33)25-26(39-2)27(31-17-20-10-12-22(30)13-11-20)35(32-25)28(37)21-7-4-3-5-8-21/h3-5,7-8,10-13,19,23-24,31,36H,6,9,14-18H2,1-2H3
InChIKeyMFHNYHBMXFIUSN-UHFFFAOYSA-N
MW535.62 g/mol
LogP4.09
Rot. Bonds6

About [5-[(4-fluorophenyl)methylamino]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-2-methylpiperidin-3-yl]-4-methoxypyrazol-1-yl]-phenylmethanone

[5-[(4-fluorophenyl)methylamino]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-2-methylpiperidin-3-yl]-4-methoxypyrazol-1-yl]-phenylmethanone (PubChem CID 135305931) has the molecular formula C29H34FN5O4 and a molecular weight of 535.62 g/mol. Its IUPAC name is [5-[(4-fluorophenyl)methylamino]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-2-methylpiperidin-3-yl]-4-methoxypyrazol-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[5-[(4-fluorophenyl)methylamino]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-2-methylpiperidin-3-yl]-4-methoxypyrazol-1-yl]-phenylmethanone
PubChem CID135305931
Molecular FormulaC29H34FN5O4
Molecular Weight535.62 g/mol
Exact Mass535.26
IUPAC Name[5-[(4-fluorophenyl)methylamino]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-2-methylpiperidin-3-yl]-4-methoxypyrazol-1-yl]-phenylmethanone
SMILESCOc1c(C2CCCN(C(=O)N3CCC(O)C3)C2C)nn(C(=O)c2ccccc2)c1NCc1ccc(F)cc1
InChIInChI=1S/C29H34FN5O4/c1-19-24(9-6-15-34(19)29(38)33-16-14-23(36)18-33)25-26(39-2)27(31-17-20-10-12-22(30)13-11-20)35(32-25)28(37)21-7-4-3-5-8-21/h3-5,7-8,10-13,19,23-24,31,36H,6,9,14-18H2,1-2H3
InChIKeyMFHNYHBMXFIUSN-UHFFFAOYSA-N
XLogP4.09
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.62
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-(Aminomethyl)phenyl]methyl-methylamino]-4-fluoro-3-[1-(3-hydroxypyrrolidin-1-yl)sulfonyl-2-methylpiperidin-3-yl]pyrazol-1-yl]-phenylmethanone
CID 135305932
3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-1-(2-fluorobenzoyl)-4-methoxypyrazol-3-yl]-N,N-dimethyl-2-(trifluoromethyl)piperidine-1-carboxamide
CID 150126569
(2-Fluorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-3-(trifluoromethyl)piperazin-2-yl]-4-methoxypyrazol-1-yl]methanone
CID 150160124
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
3-[1-(2,2-Dimethylpropanoyl)-5-[(4-fluorophenyl)methylamino]-4-methoxypyrazol-3-yl]-1-(2-morpholin-4-ylacetyl)pyrrolidine-2-carboxylic acid
CID 157411231
[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
1-[5-[(4-Fluorophenyl)methylamino]-4-methoxy-3-[1-(2-morpholin-4-ylacetyl)pyrrolidin-3-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one
CID 175789241
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 [5-[(4-fluorophenyl)methylamino]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-2-methylpiperidin-3-yl]-4-methoxypyrazol-1-yl]-phenylmethanone?
The IUPAC name of [5-[(4-fluorophenyl)methylamino]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-2-methylpiperidin-3-yl]-4-methoxypyrazol-1-yl]-phenylmethanone (CID 135305931) is [5-[(4-fluorophenyl)methylamino]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-2-methylpiperidin-3-yl]-4-methoxypyrazol-1-yl]-phenylmethanone.
What is the SMILES notation for [5-[(4-fluorophenyl)methylamino]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-2-methylpiperidin-3-yl]-4-methoxypyrazol-1-yl]-phenylmethanone?
The canonical SMILES for [5-[(4-fluorophenyl)methylamino]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-2-methylpiperidin-3-yl]-4-methoxypyrazol-1-yl]-phenylmethanone is COc1c(C2CCCN(C(=O)N3CCC(O)C3)C2C)nn(C(=O)c2ccccc2)c1NCc1ccc(F)cc1.
What is the InChIKey of [5-[(4-fluorophenyl)methylamino]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-2-methylpiperidin-3-yl]-4-methoxypyrazol-1-yl]-phenylmethanone?
The InChIKey is MFHNYHBMXFIUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN5O4/c1-19-24(9-6-15-34(19)29(38)33-16-14-23(36)18-33)25-26(39-2)27(31-17-20-10-12-22(30)13-11-20)35(32-25)28(37)21-7-4-3-5-8-21/h3-5,7-8,10-13,19,23-24,31,36H,6,9,14-18H2,1-2H3.
What are the key properties of [5-[(4-fluorophenyl)methylamino]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-2-methylpiperidin-3-yl]-4-methoxypyrazol-1-yl]-phenylmethanone?
[5-[(4-fluorophenyl)methylamino]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-2-methylpiperidin-3-yl]-4-methoxypyrazol-1-yl]-phenylmethanone has a molecular weight of 535.62 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-fluorophenyl)methylamino]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-2-methylpiperidin-3-yl]-4-methoxypyrazol-1-yl]-phenylmethanone is sourced from PubChem (CID 135305931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).