[5-cyclopropyl-3-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

C28H30F3N5O2 — CID 25206417

IUPAC[5-cyclopropyl-3-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESO=C(c1c(-c2ccncc2)nn(-c2cccc(OC(F)(F)F)c2)c1C1CC1)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C28H30F3N5O2/c29-28(30,31)38-23-5-3-4-22(18-23)36-26(20-6-7-20)24(25(33-36)19-8-12-32-13-9-19)27(37)35-16-10-21(11-17-35)34-14-1-2-15-34/h3-5,8-9,12-13,18,20-21H,1-2,6-7,10-11,14-17H2
InChIKeyFGMISMANUWBQFD-UHFFFAOYSA-N
MW525.58 g/mol
LogP5.41
Rot. Bonds6

About [5-cyclopropyl-3-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

[5-cyclopropyl-3-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (PubChem CID 25206417) has the molecular formula C28H30F3N5O2 and a molecular weight of 525.58 g/mol. Its IUPAC name is [5-cyclopropyl-3-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[5-cyclopropyl-3-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
PubChem CID25206417
Molecular FormulaC28H30F3N5O2
Molecular Weight525.58 g/mol
Exact Mass525.24
IUPAC Name[5-cyclopropyl-3-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESO=C(c1c(-c2ccncc2)nn(-c2cccc(OC(F)(F)F)c2)c1C1CC1)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C28H30F3N5O2/c29-28(30,31)38-23-5-3-4-22(18-23)36-26(20-6-7-20)24(25(33-36)19-8-12-32-13-9-19)27(37)35-16-10-21(11-17-35)34-14-1-2-15-34/h3-5,8-9,12-13,18,20-21H,1-2,6-7,10-11,14-17H2
InChIKeyFGMISMANUWBQFD-UHFFFAOYSA-N
XLogP5.41
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.58
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-[4-(3-hydroxy-4-methylpyrrolidin-1-yl)piperidin-1-yl]methanone
CID 67314808
[3-methyl-5-pyridin-4-yl-2-[3-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 25152680
[5-cyclopropyl-3-[(2Z,4E)-hepta-2,4-dien-4-yl]-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone
CID 89215265
5-cyclopropyl-3,4-dimethyl-1-[3-(trifluoromethoxy)phenyl]pyrazole
CID 143749362
5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde;3-methyl-1-(1-methylpiperidin-4-yl)pyrrolidin-3-ol
CID 143749405
[5-cyclopropyl-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone
CID 67314701
(4-pyrrolidin-1-ylpiperidin-1-yl)-[3-[4-[4-(trifluoromethoxy)anilino]-1,3,5-triazin-2-yl]phenyl]methanone
CID 59983022
5-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]triazole-4-carboxylic acid
CID 53193015
5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde
CID 143749406
[3-(5-phenylpyrazol-1-yl)phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 56551199
(3-fluoro-4-pyridinyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 115646457
1-(4-cyclopentylpiperazin-1-yl)-2-[3-(trifluoromethoxy)phenyl]ethanone
CID 18456279

Frequently Asked Questions

What is the IUPAC name of [5-cyclopropyl-3-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The IUPAC name of [5-cyclopropyl-3-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (CID 25206417) is [5-cyclopropyl-3-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [5-cyclopropyl-3-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for [5-cyclopropyl-3-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is O=C(c1c(-c2ccncc2)nn(-c2cccc(OC(F)(F)F)c2)c1C1CC1)N1CCC(N2CCCC2)CC1.
What is the InChIKey of [5-cyclopropyl-3-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The InChIKey is FGMISMANUWBQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N5O2/c29-28(30,31)38-23-5-3-4-22(18-23)36-26(20-6-7-20)24(25(33-36)19-8-12-32-13-9-19)27(37)35-16-10-21(11-17-35)34-14-1-2-15-34/h3-5,8-9,12-13,18,20-21H,1-2,6-7,10-11,14-17H2.
What are the key properties of [5-cyclopropyl-3-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
[5-cyclopropyl-3-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 525.58 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyclopropyl-3-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 25206417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).