[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone

C29H31F3N6O — CID 164913114

IUPAC[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone
SMILESCc1c[nH]c2ncc(-c3cc4c(c([C@@H]5CCCN5)c3)CN(C(=O)c3cnn(C(C)C)c3C(F)(F)F)CC4)cc12
InChIInChI=1S/C29H31F3N6O/c1-16(2)38-26(29(30,31)32)23(14-36-38)28(39)37-8-6-18-9-19(10-22(24(18)15-37)25-5-4-7-33-25)20-11-21-17(3)12-34-27(21)35-13-20/h9-14,16,25,33H,4-8,15H2,1-3H3,(H,34,35)/t25-/m0/s1
InChIKeyAFLUCMJBCHFPMI-VWLOTQADSA-N
MW536.60 g/mol
LogP5.96
Rot. Bonds4

About [6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone

[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone (PubChem CID 164913114) has the molecular formula C29H31F3N6O and a molecular weight of 536.60 g/mol. Its IUPAC name is [6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone.

Molecular Properties

Compound Name[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone
PubChem CID164913114
Molecular FormulaC29H31F3N6O
Molecular Weight536.60 g/mol
Exact Mass536.25
IUPAC Name[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone
SMILESCc1c[nH]c2ncc(-c3cc4c(c([C@@H]5CCCN5)c3)CN(C(=O)c3cnn(C(C)C)c3C(F)(F)F)CC4)cc12
InChIInChI=1S/C29H31F3N6O/c1-16(2)38-26(29(30,31)32)23(14-36-38)28(39)37-8-6-18-9-19(10-22(24(18)15-37)25-5-4-7-33-25)20-11-21-17(3)12-34-27(21)35-13-20/h9-14,16,25,33H,4-8,15H2,1-3H3,(H,34,35)/t25-/m0/s1
InChIKeyAFLUCMJBCHFPMI-VWLOTQADSA-N
XLogP5.96
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.60
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone?
The IUPAC name of [6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone (CID 164913114) is [6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone.
What is the SMILES notation for [6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone?
The canonical SMILES for [6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone is Cc1c[nH]c2ncc(-c3cc4c(c([C@@H]5CCCN5)c3)CN(C(=O)c3cnn(C(C)C)c3C(F)(F)F)CC4)cc12.
What is the InChIKey of [6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone?
The InChIKey is AFLUCMJBCHFPMI-VWLOTQADSA-N. The full InChI is InChI=1S/C29H31F3N6O/c1-16(2)38-26(29(30,31)32)23(14-36-38)28(39)37-8-6-18-9-19(10-22(24(18)15-37)25-5-4-7-33-25)20-11-21-17(3)12-34-27(21)35-13-20/h9-14,16,25,33H,4-8,15H2,1-3H3,(H,34,35)/t25-/m0/s1.
What are the key properties of [6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone?
[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone has a molecular weight of 536.60 g/mol, XLogP of 5.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone is sourced from PubChem (CID 164913114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).