N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-8-methyl-3-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide

C32H37F3N8O — CID 146177984

IUPACN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-8-methyl-3-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
SMILESCCN1CCN(Cc2ccc(NC(=O)N3Cc4cc(Nc5ccnc6[nH]c(C)cc56)cnc4C(C)C3)cc2C(F)(F)F)CC1
InChIInChI=1S/C32H37F3N8O/c1-4-41-9-11-42(12-10-41)18-22-5-6-24(15-27(22)32(33,34)35)40-31(44)43-17-20(2)29-23(19-43)14-25(16-37-29)39-28-7-8-36-30-26(28)13-21(3)38-30/h5-8,13-16,20H,4,9-12,17-19H2,1-3H3,(H,40,44)(H2,36,38,39)
InChIKeyURWWAGZBIRIRSI-UHFFFAOYSA-N
MW606.70 g/mol
LogP6.32
Rot. Bonds6

About N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-8-methyl-3-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide

N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-8-methyl-3-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide (PubChem CID 146177984) has the molecular formula C32H37F3N8O and a molecular weight of 606.70 g/mol. Its IUPAC name is N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-8-methyl-3-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide.

Molecular Properties

Compound NameN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-8-methyl-3-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
PubChem CID146177984
Molecular FormulaC32H37F3N8O
Molecular Weight606.70 g/mol
Exact Mass606.30
IUPAC NameN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-8-methyl-3-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
SMILESCCN1CCN(Cc2ccc(NC(=O)N3Cc4cc(Nc5ccnc6[nH]c(C)cc56)cnc4C(C)C3)cc2C(F)(F)F)CC1
InChIInChI=1S/C32H37F3N8O/c1-4-41-9-11-42(12-10-41)18-22-5-6-24(15-27(22)32(33,34)35)40-31(44)43-17-20(2)29-23(19-43)14-25(16-37-29)39-28-7-8-36-30-26(28)13-21(3)38-30/h5-8,13-16,20H,4,9-12,17-19H2,1-3H3,(H,40,44)(H2,36,38,39)
InChIKeyURWWAGZBIRIRSI-UHFFFAOYSA-N
XLogP6.32
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.70
LogP ≤ 56.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-8-methyl-3-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-8-methyl-3-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide?
The IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-8-methyl-3-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide (CID 146177984) is N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-8-methyl-3-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide.
What is the SMILES notation for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-8-methyl-3-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide?
The canonical SMILES for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-8-methyl-3-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide is CCN1CCN(Cc2ccc(NC(=O)N3Cc4cc(Nc5ccnc6[nH]c(C)cc56)cnc4C(C)C3)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-8-methyl-3-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide?
The InChIKey is URWWAGZBIRIRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F3N8O/c1-4-41-9-11-42(12-10-41)18-22-5-6-24(15-27(22)32(33,34)35)40-31(44)43-17-20(2)29-23(19-43)14-25(16-37-29)39-28-7-8-36-30-26(28)13-21(3)38-30/h5-8,13-16,20H,4,9-12,17-19H2,1-3H3,(H,40,44)(H2,36,38,39).
What are the key properties of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-8-methyl-3-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide?
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-8-methyl-3-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide has a molecular weight of 606.70 g/mol, XLogP of 6.32, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-8-methyl-3-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide is sourced from PubChem (CID 146177984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).