N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-fluoro-1-methyl-7-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide

C32H34F4N6O2 — CID 146177971

IUPACN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-fluoro-1-methyl-7-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCCN1CCN(Cc2ccc(NC(=O)N3CCc4c(F)cc(Oc5ccnc6[nH]ccc56)cc4C3C)cc2C(F)(F)F)CC1
InChIInChI=1S/C32H34F4N6O2/c1-3-40-12-14-41(15-13-40)19-21-4-5-22(16-27(21)32(34,35)36)39-31(43)42-11-8-24-26(20(42)2)17-23(18-28(24)33)44-29-7-10-38-30-25(29)6-9-37-30/h4-7,9-10,16-18,20H,3,8,11-15,19H2,1-2H3,(H,37,38)(H,39,43)
InChIKeyYKVRRIXGYQXYMQ-UHFFFAOYSA-N
MW610.66 g/mol
LogP6.80
Rot. Bonds6

About N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-fluoro-1-methyl-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]-5-fluoro-1-methyl-7-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 146177971) has the molecular formula C32H34F4N6O2 and a molecular weight of 610.66 g/mol. Its IUPAC name is N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-fluoro-1-methyl-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]-5-fluoro-1-methyl-7-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID146177971
Molecular FormulaC32H34F4N6O2
Molecular Weight610.66 g/mol
Exact Mass610.27
IUPAC NameN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-fluoro-1-methyl-7-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCCN1CCN(Cc2ccc(NC(=O)N3CCc4c(F)cc(Oc5ccnc6[nH]ccc56)cc4C3C)cc2C(F)(F)F)CC1
InChIInChI=1S/C32H34F4N6O2/c1-3-40-12-14-41(15-13-40)19-21-4-5-22(16-27(21)32(34,35)36)39-31(43)42-11-8-24-26(20(42)2)17-23(18-28(24)33)44-29-7-10-38-30-25(29)6-9-37-30/h4-7,9-10,16-18,20H,3,8,11-15,19H2,1-2H3,(H,37,38)(H,39,43)
InChIKeyYKVRRIXGYQXYMQ-UHFFFAOYSA-N
XLogP6.80
TPSA76.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.66
LogP ≤ 56.80
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-fluoro-1-methyl-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]-5-fluoro-1-methyl-7-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 146177971) is N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-fluoro-1-methyl-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]-5-fluoro-1-methyl-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]-5-fluoro-1-methyl-7-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide is CCN1CCN(Cc2ccc(NC(=O)N3CCc4c(F)cc(Oc5ccnc6[nH]ccc56)cc4C3C)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-fluoro-1-methyl-7-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is YKVRRIXGYQXYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F4N6O2/c1-3-40-12-14-41(15-13-40)19-21-4-5-22(16-27(21)32(34,35)36)39-31(43)42-11-8-24-26(20(42)2)17-23(18-28(24)33)44-29-7-10-38-30-25(29)6-9-37-30/h4-7,9-10,16-18,20H,3,8,11-15,19H2,1-2H3,(H,37,38)(H,39,43).
What are the key properties of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-fluoro-1-methyl-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]-5-fluoro-1-methyl-7-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 610.66 g/mol, XLogP of 6.80, 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]-5-fluoro-1-methyl-7-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 146177971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).