(8S)-8-ethyl-3-[[2-[2-hydroxyethyl(methyl)carbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide

C35H41F3N8O4 — CID 146178289

IUPAC(8S)-8-ethyl-3-[[2-[2-hydroxyethyl(methyl)carbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
SMILESCC[C@H]1CN(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)Cc2cc(Oc3ccnc4[nH]c(C(=O)N(C)CCO)cc34)cnc21
InChIInChI=1S/C35H41F3N8O4/c1-4-22-20-46(34(49)41-25-6-5-23(28(16-25)35(36,37)38)19-45-11-9-43(2)10-12-45)21-24-15-26(18-40-31(22)24)50-30-7-8-39-32-27(30)17-29(42-32)33(48)44(3)13-14-47/h5-8,15-18,22,47H,4,9-14,19-21H2,1-3H3,(H,39,42)(H,41,49)/t22-/m0/s1
InChIKeyZRPGCBUMOBNFCU-QFIPXVFZSA-N
MW694.76 g/mol
LogP5.12
Rot. Bonds9

About (8S)-8-ethyl-3-[[2-[2-hydroxyethyl(methyl)carbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide

(8S)-8-ethyl-3-[[2-[2-hydroxyethyl(methyl)carbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide (PubChem CID 146178289) has the molecular formula C35H41F3N8O4 and a molecular weight of 694.76 g/mol. Its IUPAC name is (8S)-8-ethyl-3-[[2-[2-hydroxyethyl(methyl)carbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide.

Molecular Properties

Compound Name(8S)-8-ethyl-3-[[2-[2-hydroxyethyl(methyl)carbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
PubChem CID146178289
Molecular FormulaC35H41F3N8O4
Molecular Weight694.76 g/mol
Exact Mass694.32
IUPAC Name(8S)-8-ethyl-3-[[2-[2-hydroxyethyl(methyl)carbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
SMILESCC[C@H]1CN(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)Cc2cc(Oc3ccnc4[nH]c(C(=O)N(C)CCO)cc34)cnc21
InChIInChI=1S/C35H41F3N8O4/c1-4-22-20-46(34(49)41-25-6-5-23(28(16-25)35(36,37)38)19-45-11-9-43(2)10-12-45)21-24-15-26(18-40-31(22)24)50-30-7-8-39-32-27(30)17-29(42-32)33(48)44(3)13-14-47/h5-8,15-18,22,47H,4,9-14,19-21H2,1-3H3,(H,39,42)(H,41,49)/t22-/m0/s1
InChIKeyZRPGCBUMOBNFCU-QFIPXVFZSA-N
XLogP5.12
TPSA130.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.76
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (8S)-8-ethyl-3-[[2-[2-hydroxyethyl(methyl)carbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S)-8-ethyl-3-[[2-[2-hydroxyethyl(methyl)carbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide?
The IUPAC name of (8S)-8-ethyl-3-[[2-[2-hydroxyethyl(methyl)carbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide (CID 146178289) is (8S)-8-ethyl-3-[[2-[2-hydroxyethyl(methyl)carbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide.
What is the SMILES notation for (8S)-8-ethyl-3-[[2-[2-hydroxyethyl(methyl)carbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide?
The canonical SMILES for (8S)-8-ethyl-3-[[2-[2-hydroxyethyl(methyl)carbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide is CC[C@H]1CN(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)Cc2cc(Oc3ccnc4[nH]c(C(=O)N(C)CCO)cc34)cnc21.
What is the InChIKey of (8S)-8-ethyl-3-[[2-[2-hydroxyethyl(methyl)carbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide?
The InChIKey is ZRPGCBUMOBNFCU-QFIPXVFZSA-N. The full InChI is InChI=1S/C35H41F3N8O4/c1-4-22-20-46(34(49)41-25-6-5-23(28(16-25)35(36,37)38)19-45-11-9-43(2)10-12-45)21-24-15-26(18-40-31(22)24)50-30-7-8-39-32-27(30)17-29(42-32)33(48)44(3)13-14-47/h5-8,15-18,22,47H,4,9-14,19-21H2,1-3H3,(H,39,42)(H,41,49)/t22-/m0/s1.
What are the key properties of (8S)-8-ethyl-3-[[2-[2-hydroxyethyl(methyl)carbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide?
(8S)-8-ethyl-3-[[2-[2-hydroxyethyl(methyl)carbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide has a molecular weight of 694.76 g/mol, XLogP of 5.12, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-ethyl-3-[[2-[2-hydroxyethyl(methyl)carbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide is sourced from PubChem (CID 146178289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).