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

C27H29F3N6O2 — CID 25206578

IUPAC[5-cyclopropyl-3-pyrimidin-5-yl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESO=C(c1c(-c2cncnc2)nn(-c2ccc(OC(F)(F)F)cc2)c1C1CC1)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C27H29F3N6O2/c28-27(29,30)38-22-7-5-21(6-8-22)36-25(18-3-4-18)23(24(33-36)19-15-31-17-32-16-19)26(37)35-13-9-20(10-14-35)34-11-1-2-12-34/h5-8,15-18,20H,1-4,9-14H2
InChIKeyZCZRNGUWKTVSIJ-UHFFFAOYSA-N
MW526.56 g/mol
LogP4.81
Rot. Bonds6

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

[5-cyclopropyl-3-pyrimidin-5-yl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (PubChem CID 25206578) has the molecular formula C27H29F3N6O2 and a molecular weight of 526.56 g/mol. Its IUPAC name is [5-cyclopropyl-3-pyrimidin-5-yl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[5-cyclopropyl-3-pyrimidin-5-yl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
PubChem CID25206578
Molecular FormulaC27H29F3N6O2
Molecular Weight526.56 g/mol
Exact Mass526.23
IUPAC Name[5-cyclopropyl-3-pyrimidin-5-yl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESO=C(c1c(-c2cncnc2)nn(-c2ccc(OC(F)(F)F)cc2)c1C1CC1)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C27H29F3N6O2/c28-27(29,30)38-22-7-5-21(6-8-22)36-25(18-3-4-18)23(24(33-36)19-15-31-17-32-16-19)26(37)35-13-9-20(10-14-35)34-11-1-2-12-34/h5-8,15-18,20H,1-4,9-14H2
InChIKeyZCZRNGUWKTVSIJ-UHFFFAOYSA-N
XLogP4.81
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.56
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-methoxyphenyl)-6-(4-(1-((2-methyl-1H-imidazol-1-yl)methyl)cyclopropyl)phenyl)-3-(trifluoromethyl)-5,6-dihydro-1H-pyrazolo[3,4-c]pyridin-7(4H)-one
CID 44593414
2-[(S)-cyclopropyl-(4-methoxypyridin-2-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-(imidazol-1-ylmethyl)-3,4-dihydroisoquinolin-1-one
CID 153572492
2-[(R)-cyclopropyl-(4-methoxy-2-pyridinyl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-(imidazol-1-ylmethyl)-3,4-dihydroisoquinolin-1-one
CID 168268943
1-(4-Methoxyphenyl)-6-{4-[1-(1-methyl-1H-imidazol-2-yl)-cyclopropyl]phenyl}3-trifluoromethyl-1,4,5,6-tetrahydro-pyrazolo[3,4-c]pyridin-7-one
CID 9983704
(S)-6-(3-(Aminomethyl)pyrrolidin-1-yl)-N-(4-(chlorodifluoromethoxy)phenyl)-5-(pyrimidin-5-yl)nicotinamide
CID 89906864
5-(1H-Pyrazol-5-yl)-6-(pyrrolidin-1-yl)-N-(4-(trifluoromethoxy)phenyl)nicotinamide
CID 89906874
(R)-6-(3-(Aminomethyl)pyrrolidin-1-yl)-5-(pyrimidin-5-yl)-N-(4-(trifluoromethoxy)phenyl)nicotinamide
CID 89907855
5-(2-Aminopyrimidin-5-yl)-6-(pyrrolidin-1-yl)-N-(4-(trifluoromethoxy)phenyl)nicotinamide
CID 89907924
(S)-6-(3-(Aminomethyl)pyrrolidin-1-yl)-5-(pyrimidin-5-yl)-N-(4-(trifluoromethoxy)phenyl)nicotinamide
CID 89908147
N-(4-(Chlorodifluoromethoxy)phenyl)-6-(3,3-difluoropyrrolidin-1-yl)-5-(pyrimidin-5-yl)nicotinamide
CID 89908340
6-(1-Amino-3-azabicyclo[3.1.0]hexan-3-yl)-N-(4-(chlorodifluoromethoxy)phenyl)-5-(1H-pyrazol-5-yl)nicotinamide
CID 118044762
N-(4-(Chlorodifluoromethoxy)phenyl)-5-(1H-pyrazol-5-yl)-6-(4-(2,2,2-trifluoroethyl)piperazin-1-yl)nicotinamide
CID 118044927

Frequently Asked Questions

What is the IUPAC name of [5-cyclopropyl-3-pyrimidin-5-yl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The IUPAC name of [5-cyclopropyl-3-pyrimidin-5-yl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (CID 25206578) is [5-cyclopropyl-3-pyrimidin-5-yl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [5-cyclopropyl-3-pyrimidin-5-yl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for [5-cyclopropyl-3-pyrimidin-5-yl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is O=C(c1c(-c2cncnc2)nn(-c2ccc(OC(F)(F)F)cc2)c1C1CC1)N1CCC(N2CCCC2)CC1.
What is the InChIKey of [5-cyclopropyl-3-pyrimidin-5-yl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The InChIKey is ZCZRNGUWKTVSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6O2/c28-27(29,30)38-22-7-5-21(6-8-22)36-25(18-3-4-18)23(24(33-36)19-15-31-17-32-16-19)26(37)35-13-9-20(10-14-35)34-11-1-2-12-34/h5-8,15-18,20H,1-4,9-14H2.
What are the key properties of [5-cyclopropyl-3-pyrimidin-5-yl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
[5-cyclopropyl-3-pyrimidin-5-yl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 526.56 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyclopropyl-3-pyrimidin-5-yl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 25206578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).