N-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-methyl-7-[3-methyl-6-(5-methyl-1H-pyrazol-3-yl)pyrrolo[1,2-b]pyridazin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxamide

C37H41F3N8O3 — CID 146177952

IUPACN-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-methyl-7-[3-methyl-6-(5-methyl-1H-pyrazol-3-yl)pyrrolo[1,2-b]pyridazin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCc1cc(-c2cc3c(Oc4ccc5c(c4)C(C)N(C(=O)Nc4ccc(CN6CCN(CCO)CC6)c(C(F)(F)F)c4)CC5)c(C)cnn3c2)n[nH]1
InChIInChI=1S/C37H41F3N8O3/c1-23-20-41-48-22-28(33-16-24(2)43-44-33)17-34(48)35(23)51-30-7-5-26-8-9-47(25(3)31(26)19-30)36(50)42-29-6-4-27(32(18-29)37(38,39)40)21-46-12-10-45(11-13-46)14-15-49/h4-7,16-20,22,25,49H,8-15,21H2,1-3H3,(H,42,50)(H,43,44)
InChIKeyXLLUEDJDSZGWSO-UHFFFAOYSA-N
MW702.78 g/mol
LogP6.41
Rot. Bonds8

About N-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-methyl-7-[3-methyl-6-(5-methyl-1H-pyrazol-3-yl)pyrrolo[1,2-b]pyridazin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-methyl-7-[3-methyl-6-(5-methyl-1H-pyrazol-3-yl)pyrrolo[1,2-b]pyridazin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 146177952) has the molecular formula C37H41F3N8O3 and a molecular weight of 702.78 g/mol. Its IUPAC name is N-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-methyl-7-[3-methyl-6-(5-methyl-1H-pyrazol-3-yl)pyrrolo[1,2-b]pyridazin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-methyl-7-[3-methyl-6-(5-methyl-1H-pyrazol-3-yl)pyrrolo[1,2-b]pyridazin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID146177952
Molecular FormulaC37H41F3N8O3
Molecular Weight702.78 g/mol
Exact Mass702.33
IUPAC NameN-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-methyl-7-[3-methyl-6-(5-methyl-1H-pyrazol-3-yl)pyrrolo[1,2-b]pyridazin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCc1cc(-c2cc3c(Oc4ccc5c(c4)C(C)N(C(=O)Nc4ccc(CN6CCN(CCO)CC6)c(C(F)(F)F)c4)CC5)c(C)cnn3c2)n[nH]1
InChIInChI=1S/C37H41F3N8O3/c1-23-20-41-48-22-28(33-16-24(2)43-44-33)17-34(48)35(23)51-30-7-5-26-8-9-47(25(3)31(26)19-30)36(50)42-29-6-4-27(32(18-29)37(38,39)40)21-46-12-10-45(11-13-46)14-15-49/h4-7,16-20,22,25,49H,8-15,21H2,1-3H3,(H,42,50)(H,43,44)
InChIKeyXLLUEDJDSZGWSO-UHFFFAOYSA-N
XLogP6.41
TPSA114.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.78
LogP ≤ 56.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-methyl-7-[3-methyl-6-(5-methyl-1H-pyrazol-3-yl)pyrrolo[1,2-b]pyridazin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxamide with MolForge

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Related Compounds

1-ethyl-7-[3-fluoro-6-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]pyrrolo[1,2-b]pyridazin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 146177949
7-[[5-fluoro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 146178248
(1S)-N-[3-chloro-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-methyl-7-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 146177988
methyl N-[4-[[(1S)-2-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-5-fluoro-2-pyridinyl]carbamate
CID 160848063
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-methyl-7-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 146178256
2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(2-pyridin-3-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide
CID 146556164
N-[5-[3-methyl-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]but-2-ynamide
CID 171351154
1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-quinolin-6-yloxyphenyl)urea
CID 134294499
2-[4-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanol
CID 71136901
(8S)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[5-fluoro-2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
CID 146178287
(8R)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
CID 146178581
2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide
CID 146556612

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-methyl-7-[3-methyl-6-(5-methyl-1H-pyrazol-3-yl)pyrrolo[1,2-b]pyridazin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-methyl-7-[3-methyl-6-(5-methyl-1H-pyrazol-3-yl)pyrrolo[1,2-b]pyridazin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 146177952) is N-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-methyl-7-[3-methyl-6-(5-methyl-1H-pyrazol-3-yl)pyrrolo[1,2-b]pyridazin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-methyl-7-[3-methyl-6-(5-methyl-1H-pyrazol-3-yl)pyrrolo[1,2-b]pyridazin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-methyl-7-[3-methyl-6-(5-methyl-1H-pyrazol-3-yl)pyrrolo[1,2-b]pyridazin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxamide is Cc1cc(-c2cc3c(Oc4ccc5c(c4)C(C)N(C(=O)Nc4ccc(CN6CCN(CCO)CC6)c(C(F)(F)F)c4)CC5)c(C)cnn3c2)n[nH]1.
What is the InChIKey of N-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-methyl-7-[3-methyl-6-(5-methyl-1H-pyrazol-3-yl)pyrrolo[1,2-b]pyridazin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is XLLUEDJDSZGWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41F3N8O3/c1-23-20-41-48-22-28(33-16-24(2)43-44-33)17-34(48)35(23)51-30-7-5-26-8-9-47(25(3)31(26)19-30)36(50)42-29-6-4-27(32(18-29)37(38,39)40)21-46-12-10-45(11-13-46)14-15-49/h4-7,16-20,22,25,49H,8-15,21H2,1-3H3,(H,42,50)(H,43,44).
What are the key properties of N-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-methyl-7-[3-methyl-6-(5-methyl-1H-pyrazol-3-yl)pyrrolo[1,2-b]pyridazin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-methyl-7-[3-methyl-6-(5-methyl-1H-pyrazol-3-yl)pyrrolo[1,2-b]pyridazin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 702.78 g/mol, XLogP of 6.41, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-methyl-7-[3-methyl-6-(5-methyl-1H-pyrazol-3-yl)pyrrolo[1,2-b]pyridazin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 146177952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).