6-[[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]amino]-5-methoxy-N-methylpyridine-2-carboxamide

C29H32F4N6O2 — CID 178011204

IUPAC6-[[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]amino]-5-methoxy-N-methylpyridine-2-carboxamide
SMILESC=C(c1nc(/C=C/CNc2nc(C(=O)NC)ccc2OC)cc2c(N[C@@H]3CCN(C)C[C@@H]3F)cccc12)C(F)(F)F
InChIInChI=1S/C29H32F4N6O2/c1-17(29(31,32)33)26-19-8-5-9-22(37-23-12-14-39(3)16-21(23)30)20(19)15-18(36-26)7-6-13-35-27-25(41-4)11-10-24(38-27)28(40)34-2/h5-11,15,21,23,37H,1,12-14,16H2,2-4H3,(H,34,40)(H,35,38)/b7-6+/t21-,23+/m0/s1
InChIKeyOXAZNIQSMCAQDO-WMLRCQDISA-N
MW572.61 g/mol
LogP5.15
Rot. Bonds9

About 6-[[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]amino]-5-methoxy-N-methylpyridine-2-carboxamide

6-[[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]amino]-5-methoxy-N-methylpyridine-2-carboxamide (PubChem CID 178011204) has the molecular formula C29H32F4N6O2 and a molecular weight of 572.61 g/mol. Its IUPAC name is 6-[[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]amino]-5-methoxy-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name6-[[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]amino]-5-methoxy-N-methylpyridine-2-carboxamide
PubChem CID178011204
Molecular FormulaC29H32F4N6O2
Molecular Weight572.61 g/mol
Exact Mass572.25
IUPAC Name6-[[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]amino]-5-methoxy-N-methylpyridine-2-carboxamide
SMILESC=C(c1nc(/C=C/CNc2nc(C(=O)NC)ccc2OC)cc2c(N[C@@H]3CCN(C)C[C@@H]3F)cccc12)C(F)(F)F
InChIInChI=1S/C29H32F4N6O2/c1-17(29(31,32)33)26-19-8-5-9-22(37-23-12-14-39(3)16-21(23)30)20(19)15-18(36-26)7-6-13-35-27-25(41-4)11-10-24(38-27)28(40)34-2/h5-11,15,21,23,37H,1,12-14,16H2,2-4H3,(H,34,40)(H,35,38)/b7-6+/t21-,23+/m0/s1
InChIKeyOXAZNIQSMCAQDO-WMLRCQDISA-N
XLogP5.15
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.61
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-[[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]amino]-5-methoxy-N-methylpyridine-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

2-amino-8-methoxy-N-[[6-(trifluoromethyl)pyridin-2-yl]methyl]quinazoline-4-carboxamide
CID 122485352
US10138212, Example 20
CID 122485353
N-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]-5-methoxypyridine-2-carboxamide
CID 53382962
5-methoxy-N-[6-[2-(methylamino)propanoylamino]-4-(6-methylquinolin-5-yl)-2-pyridinyl]pyridine-2-carboxamide
CID 117903301
N-[(Furan-2-YL)methyl]-2-{4-[3-(trifluoromethyl)phenyl]piperazin-1-YL}quinoline-4-carboxamide
CID 46090784
N-[2-(3-Methoxyphenyl)ethyl]-2-{4-[3-(trifluoromethyl)phenyl]piperazin-1-YL}quinoline-4-carboxamide
CID 46090950
6-morpholin-4-yl-N-[6-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-yl]pyridine-2-carboxamide
CID 46205353
8-[3-(difluoromethoxy)phenyl]-N-(6-morpholin-4-ylpyridin-2-yl)quinoline-2-carboxamide
CID 70853122
8-[3-(difluoromethoxy)phenyl]-N-[6-(morpholin-4-ylmethyl)pyridin-2-yl]quinoline-2-carboxamide
CID 70853131
N-[6-(morpholin-4-ylmethyl)pyridin-2-yl]-8-[3-(trifluoromethoxy)phenyl]quinoline-2-carboxamide
CID 70853136
6-methyl-N-[1-[2-methyl-6-(2-methylpropanoylamino)pyridin-4-yl]ethyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
CID 89874634
N-cyclohexyl-8-[(4-fluorophenyl)methyl]-4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazine-6-carboxamide
CID 134312518

Frequently Asked Questions

What is the IUPAC name of 6-[[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]amino]-5-methoxy-N-methylpyridine-2-carboxamide?
The IUPAC name of 6-[[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]amino]-5-methoxy-N-methylpyridine-2-carboxamide (CID 178011204) is 6-[[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]amino]-5-methoxy-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 6-[[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]amino]-5-methoxy-N-methylpyridine-2-carboxamide?
The canonical SMILES for 6-[[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]amino]-5-methoxy-N-methylpyridine-2-carboxamide is C=C(c1nc(/C=C/CNc2nc(C(=O)NC)ccc2OC)cc2c(N[C@@H]3CCN(C)C[C@@H]3F)cccc12)C(F)(F)F.
What is the InChIKey of 6-[[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]amino]-5-methoxy-N-methylpyridine-2-carboxamide?
The InChIKey is OXAZNIQSMCAQDO-WMLRCQDISA-N. The full InChI is InChI=1S/C29H32F4N6O2/c1-17(29(31,32)33)26-19-8-5-9-22(37-23-12-14-39(3)16-21(23)30)20(19)15-18(36-26)7-6-13-35-27-25(41-4)11-10-24(38-27)28(40)34-2/h5-11,15,21,23,37H,1,12-14,16H2,2-4H3,(H,34,40)(H,35,38)/b7-6+/t21-,23+/m0/s1.
What are the key properties of 6-[[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]amino]-5-methoxy-N-methylpyridine-2-carboxamide?
6-[[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]amino]-5-methoxy-N-methylpyridine-2-carboxamide has a molecular weight of 572.61 g/mol, XLogP of 5.15, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]amino]-5-methoxy-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 178011204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).