(8S)-8-ethyl-3-[[2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-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

C36H41F3N8O4 — CID 146178344

IUPAC(8S)-8-ethyl-3-[[2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-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)N5CC[C@H](O)C5)cc34)cnc21
InChIInChI=1S/C36H41F3N8O4/c1-3-22-19-47(35(50)42-25-5-4-23(29(15-25)36(37,38)39)18-45-12-10-44(2)11-13-45)20-24-14-27(17-41-32(22)24)51-31-6-8-40-33-28(31)16-30(43-33)34(49)46-9-7-26(48)21-46/h4-6,8,14-17,22,26,48H,3,7,9-13,18-21H2,1-2H3,(H,40,43)(H,42,50)/t22-,26-/m0/s1
InChIKeyQYRXNRGRCACQLZ-NVQXNPDNSA-N
MW706.77 g/mol
LogP5.26
Rot. Bonds7

About (8S)-8-ethyl-3-[[2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-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-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-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 146178344) has the molecular formula C36H41F3N8O4 and a molecular weight of 706.77 g/mol. Its IUPAC name is (8S)-8-ethyl-3-[[2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-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-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-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 CID146178344
Molecular FormulaC36H41F3N8O4
Molecular Weight706.77 g/mol
Exact Mass706.32
IUPAC Name(8S)-8-ethyl-3-[[2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-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)N5CC[C@H](O)C5)cc34)cnc21
InChIInChI=1S/C36H41F3N8O4/c1-3-22-19-47(35(50)42-25-5-4-23(29(15-25)36(37,38)39)18-45-12-10-44(2)11-13-45)20-24-14-27(17-41-32(22)24)51-31-6-8-40-33-28(31)16-30(43-33)34(49)46-9-7-26(48)21-46/h4-6,8,14-17,22,26,48H,3,7,9-13,18-21H2,1-2H3,(H,40,43)(H,42,50)/t22-,26-/m0/s1
InChIKeyQYRXNRGRCACQLZ-NVQXNPDNSA-N
XLogP5.26
TPSA130.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.77
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (8S)-8-ethyl-3-[[2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-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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Related Compounds

[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone
CID 117881423
methyl 5-[[5-[[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenoxy]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 118558232
8-cyclopropyl-4-[2-(hydroxymethyl)-3-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydropyrido[2,3-f][1,4]oxazepin-5-one
CID 90054416
US10669271, Example 25
CID 139529775
[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 166494633
US9580442, Example F
CID 50992290
US9580442, Example J
CID 50992384
(Z)-4-[4-(1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]-1-(4-methylpiperazin-1-yl)but-3-en-1-one
CID 145996407
US20250034159, Example 29
CID 168249586
(R)-3-((S)-7-(((S)-8-(5-((1S,3S)-2-(2,2-difluoroethyl)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-yl)methyl)-1-oxo-1,3,5,5a,6,7,8,9-octahydro-2H-pyrazino[1''2'':4,5][1,4]oxazino[2,3-e]isoindol-2-yl)piperidine-2,6-dione
CID 170727115
3-((S)-3-(((R)-4-(5-((1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidin-2-yl)morpholin-2-yl) methyl)-8-oxo-1,2,3,4,4a,5,8,10-octahydro-9H-pyrazino[1'',2'':4,5][1,4] oxazino[2,3-f]isoindol-9-yl)piperidine-2,6-dione
CID 170727503
3-((S)-7-(((S)-1-(5-((1R,3R)-2-(2,2-difluoroethyl)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidin-2-yl)pyrrolidin-3-yl)methyl)-1-oxo-1,3,5,5a,6,7,8,9-octahydro-2H-pyrazino[1'',2'':4,5][1,4]oxazino[2,3-e]isoindol-2-yl)piperidine-2,6-dione
CID 170727831

Frequently Asked Questions

What is the IUPAC name of (8S)-8-ethyl-3-[[2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-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-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-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 146178344) is (8S)-8-ethyl-3-[[2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-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-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-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-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-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)N5CC[C@H](O)C5)cc34)cnc21.
What is the InChIKey of (8S)-8-ethyl-3-[[2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-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 QYRXNRGRCACQLZ-NVQXNPDNSA-N. The full InChI is InChI=1S/C36H41F3N8O4/c1-3-22-19-47(35(50)42-25-5-4-23(29(15-25)36(37,38)39)18-45-12-10-44(2)11-13-45)20-24-14-27(17-41-32(22)24)51-31-6-8-40-33-28(31)16-30(43-33)34(49)46-9-7-26(48)21-46/h4-6,8,14-17,22,26,48H,3,7,9-13,18-21H2,1-2H3,(H,40,43)(H,42,50)/t22-,26-/m0/s1.
What are the key properties of (8S)-8-ethyl-3-[[2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-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-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-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 706.77 g/mol, XLogP of 5.26, 7 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-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-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 146178344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).