(1S)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-methyl-7-[[2-(oxetan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C35H39F3N6O3 — CID 146177956

IUPAC(1S)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-methyl-7-[[2-(oxetan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCCN1CCN(Cc2ccc(NC(=O)N3CCc4ccc(Oc5ccnc6[nH]c(C7COC7)cc56)cc4[C@@H]3C)cc2C(F)(F)F)CC1
InChIInChI=1S/C35H39F3N6O3/c1-3-42-12-14-43(15-13-42)19-24-4-6-26(16-30(24)35(36,37)38)40-34(45)44-11-9-23-5-7-27(17-28(23)22(44)2)47-32-8-10-39-33-29(32)18-31(41-33)25-20-46-21-25/h4-8,10,16-18,22,25H,3,9,11-15,19-21H2,1-2H3,(H,39,41)(H,40,45)/t22-/m0/s1
InChIKeyXUYLNOXHLYXLFH-QFIPXVFZSA-N
MW648.73 g/mol
LogP6.78
Rot. Bonds7

About (1S)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-methyl-7-[[2-(oxetan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide

(1S)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-methyl-7-[[2-(oxetan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 146177956) has the molecular formula C35H39F3N6O3 and a molecular weight of 648.73 g/mol. Its IUPAC name is (1S)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-methyl-7-[[2-(oxetan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name(1S)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-methyl-7-[[2-(oxetan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID146177956
Molecular FormulaC35H39F3N6O3
Molecular Weight648.73 g/mol
Exact Mass648.30
IUPAC Name(1S)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-methyl-7-[[2-(oxetan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCCN1CCN(Cc2ccc(NC(=O)N3CCc4ccc(Oc5ccnc6[nH]c(C7COC7)cc56)cc4[C@@H]3C)cc2C(F)(F)F)CC1
InChIInChI=1S/C35H39F3N6O3/c1-3-42-12-14-43(15-13-42)19-24-4-6-26(16-30(24)35(36,37)38)40-34(45)44-11-9-23-5-7-27(17-28(23)22(44)2)47-32-8-10-39-33-29(32)18-31(41-33)25-20-46-21-25/h4-8,10,16-18,22,25H,3,9,11-15,19-21H2,1-2H3,(H,39,41)(H,40,45)/t22-/m0/s1
InChIKeyXUYLNOXHLYXLFH-QFIPXVFZSA-N
XLogP6.78
TPSA85.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.73
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-methyl-7-[[2-(oxetan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-methyl-7-[[2-(oxetan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of (1S)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-methyl-7-[[2-(oxetan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 146177956) is (1S)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-methyl-7-[[2-(oxetan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for (1S)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-methyl-7-[[2-(oxetan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for (1S)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-methyl-7-[[2-(oxetan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide is CCN1CCN(Cc2ccc(NC(=O)N3CCc4ccc(Oc5ccnc6[nH]c(C7COC7)cc56)cc4[C@@H]3C)cc2C(F)(F)F)CC1.
What is the InChIKey of (1S)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-methyl-7-[[2-(oxetan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is XUYLNOXHLYXLFH-QFIPXVFZSA-N. The full InChI is InChI=1S/C35H39F3N6O3/c1-3-42-12-14-43(15-13-42)19-24-4-6-26(16-30(24)35(36,37)38)40-34(45)44-11-9-23-5-7-27(17-28(23)22(44)2)47-32-8-10-39-33-29(32)18-31(41-33)25-20-46-21-25/h4-8,10,16-18,22,25H,3,9,11-15,19-21H2,1-2H3,(H,39,41)(H,40,45)/t22-/m0/s1.
What are the key properties of (1S)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-methyl-7-[[2-(oxetan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
(1S)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-methyl-7-[[2-(oxetan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 648.73 g/mol, XLogP of 6.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-methyl-7-[[2-(oxetan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 146177956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).