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

C32H30F3N5O2 — CID 118500763

IUPACN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)naphthalene-1-carboxamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3cccc4c(Oc5ccnc6[nH]ccc56)cccc34)cc2C(F)(F)F)CC1
InChIInChI=1S/C32H30F3N5O2/c1-2-39-15-17-40(18-16-39)20-21-9-10-22(19-27(21)32(33,34)35)38-31(41)25-7-3-6-24-23(25)5-4-8-28(24)42-29-12-14-37-30-26(29)11-13-36-30/h3-14,19H,2,15-18,20H2,1H3,(H,36,37)(H,38,41)
InChIKeyRFHMZDDMLUVYEH-UHFFFAOYSA-N
MW573.62 g/mol
LogP6.92
Rot. Bonds7

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

N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)naphthalene-1-carboxamide (PubChem CID 118500763) has the molecular formula C32H30F3N5O2 and a molecular weight of 573.62 g/mol. Its IUPAC name is N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)naphthalene-1-carboxamide
PubChem CID118500763
Molecular FormulaC32H30F3N5O2
Molecular Weight573.62 g/mol
Exact Mass573.24
IUPAC NameN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)naphthalene-1-carboxamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3cccc4c(Oc5ccnc6[nH]ccc56)cccc34)cc2C(F)(F)F)CC1
InChIInChI=1S/C32H30F3N5O2/c1-2-39-15-17-40(18-16-39)20-21-9-10-22(19-27(21)32(33,34)35)38-31(41)25-7-3-6-24-23(25)5-4-8-28(24)42-29-12-14-37-30-26(29)11-13-36-30/h3-14,19H,2,15-18,20H2,1H3,(H,36,37)(H,38,41)
InChIKeyRFHMZDDMLUVYEH-UHFFFAOYSA-N
XLogP6.92
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.62
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)naphthalene-1-carboxamide?
The IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)naphthalene-1-carboxamide (CID 118500763) is N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)naphthalene-1-carboxamide.
What is the SMILES notation for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)naphthalene-1-carboxamide?
The canonical SMILES for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)naphthalene-1-carboxamide is CCN1CCN(Cc2ccc(NC(=O)c3cccc4c(Oc5ccnc6[nH]ccc56)cccc34)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)naphthalene-1-carboxamide?
The InChIKey is RFHMZDDMLUVYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3N5O2/c1-2-39-15-17-40(18-16-39)20-21-9-10-22(19-27(21)32(33,34)35)38-31(41)25-7-3-6-24-23(25)5-4-8-28(24)42-29-12-14-37-30-26(29)11-13-36-30/h3-14,19H,2,15-18,20H2,1H3,(H,36,37)(H,38,41).
What are the key properties of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)naphthalene-1-carboxamide?
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)naphthalene-1-carboxamide has a molecular weight of 573.62 g/mol, XLogP of 6.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)naphthalene-1-carboxamide is sourced from PubChem (CID 118500763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).