N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-6-fluoro-7-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide

C31H32F4N6O2 — CID 146177972

IUPACN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-6-fluoro-7-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCCN1CCN(Cc2ccc(NC(=O)N3CCc4cc(F)c(Oc5ccnc6[nH]ccc56)cc4C3)cc2C(F)(F)F)CC1
InChIInChI=1S/C31H32F4N6O2/c1-2-39-11-13-40(14-12-39)18-21-3-4-23(17-25(21)31(33,34)35)38-30(42)41-10-7-20-15-26(32)28(16-22(20)19-41)43-27-6-9-37-29-24(27)5-8-36-29/h3-6,8-9,15-17H,2,7,10-14,18-19H2,1H3,(H,36,37)(H,38,42)
InChIKeyKEEFJQYRRMRXMC-UHFFFAOYSA-N
MW596.63 g/mol
LogP6.24
Rot. Bonds6

About N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-6-fluoro-7-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-6-fluoro-7-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 146177972) has the molecular formula C31H32F4N6O2 and a molecular weight of 596.63 g/mol. Its IUPAC name is N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-6-fluoro-7-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-6-fluoro-7-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID146177972
Molecular FormulaC31H32F4N6O2
Molecular Weight596.63 g/mol
Exact Mass596.25
IUPAC NameN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-6-fluoro-7-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCCN1CCN(Cc2ccc(NC(=O)N3CCc4cc(F)c(Oc5ccnc6[nH]ccc56)cc4C3)cc2C(F)(F)F)CC1
InChIInChI=1S/C31H32F4N6O2/c1-2-39-11-13-40(14-12-39)18-21-3-4-23(17-25(21)31(33,34)35)38-30(42)41-10-7-20-15-26(32)28(16-22(20)19-41)43-27-6-9-37-29-24(27)5-8-36-29/h3-6,8-9,15-17H,2,7,10-14,18-19H2,1H3,(H,36,37)(H,38,42)
InChIKeyKEEFJQYRRMRXMC-UHFFFAOYSA-N
XLogP6.24
TPSA76.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.63
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-6-fluoro-7-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-3,4-dihydro-1H-isoquinoline-2-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]-6-fluoro-7-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-6-fluoro-7-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 146177972) is N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-6-fluoro-7-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-6-fluoro-7-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-6-fluoro-7-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide is CCN1CCN(Cc2ccc(NC(=O)N3CCc4cc(F)c(Oc5ccnc6[nH]ccc56)cc4C3)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-6-fluoro-7-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is KEEFJQYRRMRXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F4N6O2/c1-2-39-11-13-40(14-12-39)18-21-3-4-23(17-25(21)31(33,34)35)38-30(42)41-10-7-20-15-26(32)28(16-22(20)19-41)43-27-6-9-37-29-24(27)5-8-36-29/h3-6,8-9,15-17H,2,7,10-14,18-19H2,1H3,(H,36,37)(H,38,42).
What are the key properties of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-6-fluoro-7-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-6-fluoro-7-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 596.63 g/mol, XLogP of 6.24, 6 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]-6-fluoro-7-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 146177972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).