5-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide

C32H29ClF3N5O2 — CID 118500762

IUPAC5-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3cccc4c(Oc5cc(Cl)nc6[nH]ccc56)cccc34)cc2C(F)(F)F)CC1
InChIInChI=1S/C32H29ClF3N5O2/c1-2-40-13-15-41(16-14-40)19-20-9-10-21(17-26(20)32(34,35)36)38-31(42)24-7-3-6-23-22(24)5-4-8-27(23)43-28-18-29(33)39-30-25(28)11-12-37-30/h3-12,17-18H,2,13-16,19H2,1H3,(H,37,39)(H,38,42)
InChIKeyHYSLDMPAQYPVEG-UHFFFAOYSA-N
MW608.06 g/mol
LogP7.57
Rot. Bonds7

About 5-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide

5-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide (PubChem CID 118500762) has the molecular formula C32H29ClF3N5O2 and a molecular weight of 608.06 g/mol. Its IUPAC name is 5-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide.

Molecular Properties

Compound Name5-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
PubChem CID118500762
Molecular FormulaC32H29ClF3N5O2
Molecular Weight608.06 g/mol
Exact Mass607.20
IUPAC Name5-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3cccc4c(Oc5cc(Cl)nc6[nH]ccc56)cccc34)cc2C(F)(F)F)CC1
InChIInChI=1S/C32H29ClF3N5O2/c1-2-40-13-15-41(16-14-40)19-20-9-10-21(17-26(20)32(34,35)36)38-31(42)24-7-3-6-23-22(24)5-4-8-27(23)43-28-18-29(33)39-30-25(28)11-12-37-30/h3-12,17-18H,2,13-16,19H2,1H3,(H,37,39)(H,38,42)
InChIKeyHYSLDMPAQYPVEG-UHFFFAOYSA-N
XLogP7.57
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.06
LogP ≤ 57.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
The IUPAC name of 5-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide (CID 118500762) is 5-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide.
What is the SMILES notation for 5-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
The canonical SMILES for 5-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide is CCN1CCN(Cc2ccc(NC(=O)c3cccc4c(Oc5cc(Cl)nc6[nH]ccc56)cccc34)cc2C(F)(F)F)CC1.
What is the InChIKey of 5-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
The InChIKey is HYSLDMPAQYPVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClF3N5O2/c1-2-40-13-15-41(16-14-40)19-20-9-10-21(17-26(20)32(34,35)36)38-31(42)24-7-3-6-23-22(24)5-4-8-27(23)43-28-18-29(33)39-30-25(28)11-12-37-30/h3-12,17-18H,2,13-16,19H2,1H3,(H,37,39)(H,38,42).
What are the key properties of 5-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
5-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide has a molecular weight of 608.06 g/mol, XLogP of 7.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide is sourced from PubChem (CID 118500762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).