[3-[2-[[(1S)-1-cyclohexa-1,3-dien-1-ylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-6-yl]-piperidin-1-ylmethanone

C32H31F3N6O — CID 162578670

IUPAC[3-[2-[[(1S)-1-cyclohexa-1,3-dien-1-ylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-6-yl]-piperidin-1-ylmethanone
SMILESC[C@H](Nc1nccc(-c2c(-c3cccc(C(F)(F)F)c3)nc3ccc(C(=O)N4CCCCC4)cn23)n1)C1=CC=CCC1
InChIInChI=1S/C32H31F3N6O/c1-21(22-9-4-2-5-10-22)37-31-36-16-15-26(38-31)29-28(23-11-8-12-25(19-23)32(33,34)35)39-27-14-13-24(20-41(27)29)30(42)40-17-6-3-7-18-40/h2,4,8-9,11-16,19-21H,3,5-7,10,17-18H2,1H3,(H,36,37,38)/t21-/m0/s1
InChIKeyOTEQJZHLOKVRCJ-NRFANRHFSA-N
MW572.64 g/mol
LogP7.18
Rot. Bonds6

About [3-[2-[[(1S)-1-cyclohexa-1,3-dien-1-ylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-6-yl]-piperidin-1-ylmethanone

[3-[2-[[(1S)-1-cyclohexa-1,3-dien-1-ylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-6-yl]-piperidin-1-ylmethanone (PubChem CID 162578670) has the molecular formula C32H31F3N6O and a molecular weight of 572.64 g/mol. Its IUPAC name is [3-[2-[[(1S)-1-cyclohexa-1,3-dien-1-ylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-6-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[3-[2-[[(1S)-1-cyclohexa-1,3-dien-1-ylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-6-yl]-piperidin-1-ylmethanone
PubChem CID162578670
Molecular FormulaC32H31F3N6O
Molecular Weight572.64 g/mol
Exact Mass572.25
IUPAC Name[3-[2-[[(1S)-1-cyclohexa-1,3-dien-1-ylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-6-yl]-piperidin-1-ylmethanone
SMILESC[C@H](Nc1nccc(-c2c(-c3cccc(C(F)(F)F)c3)nc3ccc(C(=O)N4CCCCC4)cn23)n1)C1=CC=CCC1
InChIInChI=1S/C32H31F3N6O/c1-21(22-9-4-2-5-10-22)37-31-36-16-15-26(38-31)29-28(23-11-8-12-25(19-23)32(33,34)35)39-27-14-13-24(20-41(27)29)30(42)40-17-6-3-7-18-40/h2,4,8-9,11-16,19-21H,3,5-7,10,17-18H2,1H3,(H,36,37,38)/t21-/m0/s1
InChIKeyOTEQJZHLOKVRCJ-NRFANRHFSA-N
XLogP7.18
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.64
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [3-[2-[[(1S)-1-cyclohexa-1,3-dien-1-ylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-6-yl]-piperidin-1-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[2-[[(1S)-1-cyclohexa-1,3-dien-1-ylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-6-yl]-piperidin-1-ylmethanone?
The IUPAC name of [3-[2-[[(1S)-1-cyclohexa-1,3-dien-1-ylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-6-yl]-piperidin-1-ylmethanone (CID 162578670) is [3-[2-[[(1S)-1-cyclohexa-1,3-dien-1-ylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-6-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [3-[2-[[(1S)-1-cyclohexa-1,3-dien-1-ylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-6-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [3-[2-[[(1S)-1-cyclohexa-1,3-dien-1-ylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-6-yl]-piperidin-1-ylmethanone is C[C@H](Nc1nccc(-c2c(-c3cccc(C(F)(F)F)c3)nc3ccc(C(=O)N4CCCCC4)cn23)n1)C1=CC=CCC1.
What is the InChIKey of [3-[2-[[(1S)-1-cyclohexa-1,3-dien-1-ylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-6-yl]-piperidin-1-ylmethanone?
The InChIKey is OTEQJZHLOKVRCJ-NRFANRHFSA-N. The full InChI is InChI=1S/C32H31F3N6O/c1-21(22-9-4-2-5-10-22)37-31-36-16-15-26(38-31)29-28(23-11-8-12-25(19-23)32(33,34)35)39-27-14-13-24(20-41(27)29)30(42)40-17-6-3-7-18-40/h2,4,8-9,11-16,19-21H,3,5-7,10,17-18H2,1H3,(H,36,37,38)/t21-/m0/s1.
What are the key properties of [3-[2-[[(1S)-1-cyclohexa-1,3-dien-1-ylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-6-yl]-piperidin-1-ylmethanone?
[3-[2-[[(1S)-1-cyclohexa-1,3-dien-1-ylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-6-yl]-piperidin-1-ylmethanone has a molecular weight of 572.64 g/mol, XLogP of 7.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[[(1S)-1-cyclohexa-1,3-dien-1-ylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-6-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 162578670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).