[5-cyclopropyl-3-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone

C29H32F3N5O3 — CID 25206418

IUPAC[5-cyclopropyl-3-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone
SMILESO=C(c1c(-c2ccncc2)nn(-c2cccc(OC(F)(F)F)c2)c1C1CC1)N1CCC(N2CCC[C@H]2CO)CC1
InChIInChI=1S/C29H32F3N5O3/c30-29(31,32)40-24-5-1-3-22(17-24)37-27(20-6-7-20)25(26(34-37)19-8-12-33-13-9-19)28(39)35-15-10-21(11-16-35)36-14-2-4-23(36)18-38/h1,3,5,8-9,12-13,17,20-21,23,38H,2,4,6-7,10-11,14-16,18H2/t23-/m0/s1
InChIKeyZLKLHZHNKQKWTJ-QHCPKHFHSA-N
MW555.60 g/mol
LogP4.77
Rot. Bonds7

About [5-cyclopropyl-3-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone

[5-cyclopropyl-3-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone (PubChem CID 25206418) has the molecular formula C29H32F3N5O3 and a molecular weight of 555.60 g/mol. Its IUPAC name is [5-cyclopropyl-3-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-cyclopropyl-3-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone
PubChem CID25206418
Molecular FormulaC29H32F3N5O3
Molecular Weight555.60 g/mol
Exact Mass555.25
IUPAC Name[5-cyclopropyl-3-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone
SMILESO=C(c1c(-c2ccncc2)nn(-c2cccc(OC(F)(F)F)c2)c1C1CC1)N1CCC(N2CCC[C@H]2CO)CC1
InChIInChI=1S/C29H32F3N5O3/c30-29(31,32)40-24-5-1-3-22(17-24)37-27(20-6-7-20)25(26(34-37)19-8-12-33-13-9-19)28(39)35-15-10-21(11-16-35)36-14-2-4-23(36)18-38/h1,3,5,8-9,12-13,17,20-21,23,38H,2,4,6-7,10-11,14-16,18H2/t23-/m0/s1
InChIKeyZLKLHZHNKQKWTJ-QHCPKHFHSA-N
XLogP4.77
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.60
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-cyclopropyl-3-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of [5-cyclopropyl-3-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone (CID 25206418) is [5-cyclopropyl-3-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [5-cyclopropyl-3-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for [5-cyclopropyl-3-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone is O=C(c1c(-c2ccncc2)nn(-c2cccc(OC(F)(F)F)c2)c1C1CC1)N1CCC(N2CCC[C@H]2CO)CC1.
What is the InChIKey of [5-cyclopropyl-3-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone?
The InChIKey is ZLKLHZHNKQKWTJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H32F3N5O3/c30-29(31,32)40-24-5-1-3-22(17-24)37-27(20-6-7-20)25(26(34-37)19-8-12-33-13-9-19)28(39)35-15-10-21(11-16-35)36-14-2-4-23(36)18-38/h1,3,5,8-9,12-13,17,20-21,23,38H,2,4,6-7,10-11,14-16,18H2/t23-/m0/s1.
What are the key properties of [5-cyclopropyl-3-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone?
[5-cyclopropyl-3-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone has a molecular weight of 555.60 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 25206418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).