3-[[4-[2-(1,1-difluoroethyl)anilino]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]amino]-1,2,4-triazine-6-carboxamide

C23H25F2N7O2 — CID 163217070

IUPAC3-[[4-[2-(1,1-difluoroethyl)anilino]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]amino]-1,2,4-triazine-6-carboxamide
SMILESCOc1cc2c(cc1Nc1ncc(C(N)=O)nn1)CN(C)CC2Nc1ccccc1C(C)(F)F
InChIInChI=1S/C23H25F2N7O2/c1-23(24,25)15-6-4-5-7-16(15)28-19-12-32(2)11-13-8-17(20(34-3)9-14(13)19)29-22-27-10-18(21(26)33)30-31-22/h4-10,19,28H,11-12H2,1-3H3,(H2,26,33)(H,27,29,31)
InChIKeyQZGKPWQGPMUBRK-UHFFFAOYSA-N
MW469.50 g/mol
LogP3.43
Rot. Bonds7

About 3-[[4-[2-(1,1-difluoroethyl)anilino]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]amino]-1,2,4-triazine-6-carboxamide

3-[[4-[2-(1,1-difluoroethyl)anilino]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]amino]-1,2,4-triazine-6-carboxamide (PubChem CID 163217070) has the molecular formula C23H25F2N7O2 and a molecular weight of 469.50 g/mol. Its IUPAC name is 3-[[4-[2-(1,1-difluoroethyl)anilino]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]amino]-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name3-[[4-[2-(1,1-difluoroethyl)anilino]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]amino]-1,2,4-triazine-6-carboxamide
PubChem CID163217070
Molecular FormulaC23H25F2N7O2
Molecular Weight469.50 g/mol
Exact Mass469.20
IUPAC Name3-[[4-[2-(1,1-difluoroethyl)anilino]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]amino]-1,2,4-triazine-6-carboxamide
SMILESCOc1cc2c(cc1Nc1ncc(C(N)=O)nn1)CN(C)CC2Nc1ccccc1C(C)(F)F
InChIInChI=1S/C23H25F2N7O2/c1-23(24,25)15-6-4-5-7-16(15)28-19-12-32(2)11-13-8-17(20(34-3)9-14(13)19)29-22-27-10-18(21(26)33)30-31-22/h4-10,19,28H,11-12H2,1-3H3,(H2,26,33)(H,27,29,31)
InChIKeyQZGKPWQGPMUBRK-UHFFFAOYSA-N
XLogP3.43
TPSA118.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[[4-[2-(1,1-difluoroethyl)anilino]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]amino]-1,2,4-triazine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(1,1-difluoroethyl)anilino]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]amino]-1,2,4-triazine-6-carboxamide?
The IUPAC name of 3-[[4-[2-(1,1-difluoroethyl)anilino]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]amino]-1,2,4-triazine-6-carboxamide (CID 163217070) is 3-[[4-[2-(1,1-difluoroethyl)anilino]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]amino]-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 3-[[4-[2-(1,1-difluoroethyl)anilino]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]amino]-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 3-[[4-[2-(1,1-difluoroethyl)anilino]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]amino]-1,2,4-triazine-6-carboxamide is COc1cc2c(cc1Nc1ncc(C(N)=O)nn1)CN(C)CC2Nc1ccccc1C(C)(F)F.
What is the InChIKey of 3-[[4-[2-(1,1-difluoroethyl)anilino]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]amino]-1,2,4-triazine-6-carboxamide?
The InChIKey is QZGKPWQGPMUBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N7O2/c1-23(24,25)15-6-4-5-7-16(15)28-19-12-32(2)11-13-8-17(20(34-3)9-14(13)19)29-22-27-10-18(21(26)33)30-31-22/h4-10,19,28H,11-12H2,1-3H3,(H2,26,33)(H,27,29,31).
What are the key properties of 3-[[4-[2-(1,1-difluoroethyl)anilino]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]amino]-1,2,4-triazine-6-carboxamide?
3-[[4-[2-(1,1-difluoroethyl)anilino]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]amino]-1,2,4-triazine-6-carboxamide has a molecular weight of 469.50 g/mol, XLogP of 3.43, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(1,1-difluoroethyl)anilino]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]amino]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 163217070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).