(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

C32H34F3N9O2 — CID 146178388

IUPAC(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
SMILESCC[C@@H]1CN(C(=O)Nc2cnc(CN3CCN(CC)CC3)c(C(F)(F)F)c2)Cc2cc(Oc3ccnc4[nH]c(C#N)cc34)cnc21
InChIInChI=1S/C32H34F3N9O2/c1-3-20-17-44(18-21-11-24(16-39-29(20)21)46-28-5-6-37-30-25(28)12-22(14-36)40-30)31(45)41-23-13-26(32(33,34)35)27(38-15-23)19-43-9-7-42(4-2)8-10-43/h5-6,11-13,15-16,20H,3-4,7-10,17-19H2,1-2H3,(H,37,40)(H,41,45)/t20-/m1/s1
InChIKeyWNZRDUYFIIOQMI-HXUWFJFHSA-N
MW633.68 g/mol
LogP5.71
Rot. Bonds7

About (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

(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 (PubChem CID 146178388) has the molecular formula C32H34F3N9O2 and a molecular weight of 633.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146178388
Molecular FormulaC32H34F3N9O2
Molecular Weight633.68 g/mol
Exact Mass633.28
IUPAC Name(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
SMILESCC[C@@H]1CN(C(=O)Nc2cnc(CN3CCN(CC)CC3)c(C(F)(F)F)c2)Cc2cc(Oc3ccnc4[nH]c(C#N)cc34)cnc21
InChIInChI=1S/C32H34F3N9O2/c1-3-20-17-44(18-21-11-24(16-39-29(20)21)46-28-5-6-37-30-25(28)12-22(14-36)40-30)31(45)41-23-13-26(32(33,34)35)27(38-15-23)19-43-9-7-42(4-2)8-10-43/h5-6,11-13,15-16,20H,3-4,7-10,17-19H2,1-2H3,(H,37,40)(H,41,45)/t20-/m1/s1
InChIKeyWNZRDUYFIIOQMI-HXUWFJFHSA-N
XLogP5.71
TPSA126.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.68
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@H]1CN(C(=O)Nc2cnc(CN3CCN(CC)CC3)c(C(F)(F)F)c2)Cc2cc(Oc3ccnc4[nH]c(C#N)cc34)cnc21.
What is the InChIKey of (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?
The InChIKey is WNZRDUYFIIOQMI-HXUWFJFHSA-N. The full InChI is InChI=1S/C32H34F3N9O2/c1-3-20-17-44(18-21-11-24(16-39-29(20)21)46-28-5-6-37-30-25(28)12-22(14-36)40-30)31(45)41-23-13-26(32(33,34)35)27(38-15-23)19-43-9-7-42(4-2)8-10-43/h5-6,11-13,15-16,20H,3-4,7-10,17-19H2,1-2H3,(H,37,40)(H,41,45)/t20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 633.68 g/mol, XLogP of 5.71, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 146178388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).