(4R)-N-[3-(difluoromethyl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-4-ethyl-7-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C34H40F2N6O4 — CID 146178114

IUPAC(4R)-N-[3-(difluoromethyl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-4-ethyl-7-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCC[C@H]1CN(C(=O)Nc2ccc(CN3CCN(CCO)CC3)c(C(F)F)c2)Cc2cc(Oc3ccnc4[nH]c(CO)cc34)ccc21
InChIInChI=1S/C34H40F2N6O4/c1-2-22-19-42(20-24-15-27(5-6-28(22)24)46-31-7-8-37-33-30(31)17-26(21-44)38-33)34(45)39-25-4-3-23(29(16-25)32(35)36)18-41-11-9-40(10-12-41)13-14-43/h3-8,15-17,22,32,43-44H,2,9-14,18-21H2,1H3,(H,37,38)(H,39,45)/t22-/m0/s1
InChIKeyYQVNUCWUCUUTAV-QFIPXVFZSA-N
MW634.73 g/mol
LogP5.44
Rot. Bonds10

About (4R)-N-[3-(difluoromethyl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-4-ethyl-7-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide

(4R)-N-[3-(difluoromethyl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-4-ethyl-7-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 146178114) has the molecular formula C34H40F2N6O4 and a molecular weight of 634.73 g/mol. Its IUPAC name is (4R)-N-[3-(difluoromethyl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-4-ethyl-7-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name(4R)-N-[3-(difluoromethyl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-4-ethyl-7-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID146178114
Molecular FormulaC34H40F2N6O4
Molecular Weight634.73 g/mol
Exact Mass634.31
IUPAC Name(4R)-N-[3-(difluoromethyl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-4-ethyl-7-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCC[C@H]1CN(C(=O)Nc2ccc(CN3CCN(CCO)CC3)c(C(F)F)c2)Cc2cc(Oc3ccnc4[nH]c(CO)cc34)ccc21
InChIInChI=1S/C34H40F2N6O4/c1-2-22-19-42(20-24-15-27(5-6-28(22)24)46-31-7-8-37-33-30(31)17-26(21-44)38-33)34(45)39-25-4-3-23(29(16-25)32(35)36)18-41-11-9-40(10-12-41)13-14-43/h3-8,15-17,22,32,43-44H,2,9-14,18-21H2,1H3,(H,37,38)(H,39,45)/t22-/m0/s1
InChIKeyYQVNUCWUCUUTAV-QFIPXVFZSA-N
XLogP5.44
TPSA117.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.73
LogP ≤ 55.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (4R)-N-[3-(difluoromethyl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-4-ethyl-7-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide with MolForge

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Related Compounds

2-[3-(difluoromethyl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-1-[(4S)-4-ethyl-7-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 159299398
2-[3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[(4R)-4-ethyl-7-[[2-(3-hydroxyoxetan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 161495826
(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
(8S)-8-ethyl-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
CID 146178100
(8S)-3-[(2-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-8-ethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
CID 146178077
(8S)-N-[4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(dimethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-ethyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
CID 146178292
(8S)-8-ethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
CID 146178294
8-ethyl-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(oxolan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
CID 146178063
1-[(8R)-3-[(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-8-ethyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethanone
CID 159534557
(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)-3-[(2-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-8-ethyl-N-[6-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
CID 146178388
1-[4-[[(8S)-8-ethyl-6-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]oxy]-1H-pyrrolo[2,3-b]pyridin-2-yl]propan-1-one
CID 158831898

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[3-(difluoromethyl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-4-ethyl-7-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of (4R)-N-[3-(difluoromethyl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-4-ethyl-7-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 146178114) is (4R)-N-[3-(difluoromethyl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-4-ethyl-7-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for (4R)-N-[3-(difluoromethyl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-4-ethyl-7-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for (4R)-N-[3-(difluoromethyl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-4-ethyl-7-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide is CC[C@H]1CN(C(=O)Nc2ccc(CN3CCN(CCO)CC3)c(C(F)F)c2)Cc2cc(Oc3ccnc4[nH]c(CO)cc34)ccc21.
What is the InChIKey of (4R)-N-[3-(difluoromethyl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-4-ethyl-7-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is YQVNUCWUCUUTAV-QFIPXVFZSA-N. The full InChI is InChI=1S/C34H40F2N6O4/c1-2-22-19-42(20-24-15-27(5-6-28(22)24)46-31-7-8-37-33-30(31)17-26(21-44)38-33)34(45)39-25-4-3-23(29(16-25)32(35)36)18-41-11-9-40(10-12-41)13-14-43/h3-8,15-17,22,32,43-44H,2,9-14,18-21H2,1H3,(H,37,38)(H,39,45)/t22-/m0/s1.
What are the key properties of (4R)-N-[3-(difluoromethyl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-4-ethyl-7-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
(4R)-N-[3-(difluoromethyl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-4-ethyl-7-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 634.73 g/mol, XLogP of 5.44, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[3-(difluoromethyl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-4-ethyl-7-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 146178114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).