4-[[(E)-3-[5-[[(3S,4S)-3-fluoro-1-methyl-4-(sulfanylmethyl)piperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]amino]-3-methoxy-N-methylbenzamide

C31H35F4N5O2S — CID 178010019

IUPAC4-[[(E)-3-[5-[[(3S,4S)-3-fluoro-1-methyl-4-(sulfanylmethyl)piperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]amino]-3-methoxy-N-methylbenzamide
SMILESC=C(c1nc(/C=C/CNc2ccc(C(=O)NC)cc2OC)cc2c(N[C@@]3(CS)CCN(C)C[C@@H]3F)cccc12)C(F)(F)F
InChIInChI=1S/C31H35F4N5O2S/c1-19(31(33,34)35)28-22-8-5-9-24(39-30(18-43)12-14-40(3)17-27(30)32)23(22)16-21(38-28)7-6-13-37-25-11-10-20(29(41)36-2)15-26(25)42-4/h5-11,15-16,27,37,39,43H,1,12-14,17-18H2,2-4H3,(H,36,41)/b7-6+/t27-,30+/m0/s1
InChIKeyBHWKYIPEIROURQ-OXGWNSGPSA-N
MW617.71 g/mol
LogP6.06
Rot. Bonds10

About 4-[[(E)-3-[5-[[(3S,4S)-3-fluoro-1-methyl-4-(sulfanylmethyl)piperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]amino]-3-methoxy-N-methylbenzamide

4-[[(E)-3-[5-[[(3S,4S)-3-fluoro-1-methyl-4-(sulfanylmethyl)piperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]amino]-3-methoxy-N-methylbenzamide (PubChem CID 178010019) has the molecular formula C31H35F4N5O2S and a molecular weight of 617.71 g/mol. Its IUPAC name is 4-[[(E)-3-[5-[[(3S,4S)-3-fluoro-1-methyl-4-(sulfanylmethyl)piperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]amino]-3-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name4-[[(E)-3-[5-[[(3S,4S)-3-fluoro-1-methyl-4-(sulfanylmethyl)piperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]amino]-3-methoxy-N-methylbenzamide
PubChem CID178010019
Molecular FormulaC31H35F4N5O2S
Molecular Weight617.71 g/mol
Exact Mass617.24
IUPAC Name4-[[(E)-3-[5-[[(3S,4S)-3-fluoro-1-methyl-4-(sulfanylmethyl)piperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]amino]-3-methoxy-N-methylbenzamide
SMILESC=C(c1nc(/C=C/CNc2ccc(C(=O)NC)cc2OC)cc2c(N[C@@]3(CS)CCN(C)C[C@@H]3F)cccc12)C(F)(F)F
InChIInChI=1S/C31H35F4N5O2S/c1-19(31(33,34)35)28-22-8-5-9-24(39-30(18-43)12-14-40(3)17-27(30)32)23(22)16-21(38-28)7-6-13-37-25-11-10-20(29(41)36-2)15-26(25)42-4/h5-11,15-16,27,37,39,43H,1,12-14,17-18H2,2-4H3,(H,36,41)/b7-6+/t27-,30+/m0/s1
InChIKeyBHWKYIPEIROURQ-OXGWNSGPSA-N
XLogP6.06
TPSA78.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.71
LogP ≤ 56.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-[[(E)-3-[5-[[(3S,4S)-3-fluoro-1-methyl-4-(sulfanylmethyl)piperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]amino]-3-methoxy-N-methylbenzamide with MolForge

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Related Compounds

2-fluoro-8-methoxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]quinoline-6-carboxamide
CID 168823621
8-methoxy-2,3-dimethyl-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]quinoline-6-carboxamide
CID 177656049
(8-Methoxy-4-(m-tolylamino)quinolin-2-yl)(thiomorpholino)methanone
CID 49659329
N-{5-[4-(2-Methoxyphenyl)piperazine-1-carbonyl]-2-methylquinolin-7-YL}-2-methylpropanamide
CID 53137952
N-(1-ethylpiperidin-3-yl)-3-methoxy-4-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzamide
CID 20520152
N-[4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2-methoxyphenyl]-3-[methylsulfonyl-[2-[[6-methyl-2-(trifluoromethyl)quinolin-4-yl]amino]ethyl]amino]propanamide
CID 59717944
3-[2-[(6-iodo-2-methylquinolin-4-yl)amino]ethyl-methylsulfonylamino]-N-[2-methoxy-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]propanamide
CID 71098968
4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 156194932
4-[3-[4-[[(3R,4S)-1-tert-butyl-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide
CID 156195221
[4-(dimethylamino)piperidin-1-yl]-[4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]methanone
CID 156195357
3-methoxy-N-methyl-4-[3-[4-methyl-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide
CID 156204145
4-[3-[4-[[(3S,4R)-1-tert-butyl-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide
CID 156204487

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-[5-[[(3S,4S)-3-fluoro-1-methyl-4-(sulfanylmethyl)piperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]amino]-3-methoxy-N-methylbenzamide?
The IUPAC name of 4-[[(E)-3-[5-[[(3S,4S)-3-fluoro-1-methyl-4-(sulfanylmethyl)piperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]amino]-3-methoxy-N-methylbenzamide (CID 178010019) is 4-[[(E)-3-[5-[[(3S,4S)-3-fluoro-1-methyl-4-(sulfanylmethyl)piperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]amino]-3-methoxy-N-methylbenzamide.
What is the SMILES notation for 4-[[(E)-3-[5-[[(3S,4S)-3-fluoro-1-methyl-4-(sulfanylmethyl)piperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]amino]-3-methoxy-N-methylbenzamide?
The canonical SMILES for 4-[[(E)-3-[5-[[(3S,4S)-3-fluoro-1-methyl-4-(sulfanylmethyl)piperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]amino]-3-methoxy-N-methylbenzamide is C=C(c1nc(/C=C/CNc2ccc(C(=O)NC)cc2OC)cc2c(N[C@@]3(CS)CCN(C)C[C@@H]3F)cccc12)C(F)(F)F.
What is the InChIKey of 4-[[(E)-3-[5-[[(3S,4S)-3-fluoro-1-methyl-4-(sulfanylmethyl)piperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]amino]-3-methoxy-N-methylbenzamide?
The InChIKey is BHWKYIPEIROURQ-OXGWNSGPSA-N. The full InChI is InChI=1S/C31H35F4N5O2S/c1-19(31(33,34)35)28-22-8-5-9-24(39-30(18-43)12-14-40(3)17-27(30)32)23(22)16-21(38-28)7-6-13-37-25-11-10-20(29(41)36-2)15-26(25)42-4/h5-11,15-16,27,37,39,43H,1,12-14,17-18H2,2-4H3,(H,36,41)/b7-6+/t27-,30+/m0/s1.
What are the key properties of 4-[[(E)-3-[5-[[(3S,4S)-3-fluoro-1-methyl-4-(sulfanylmethyl)piperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]amino]-3-methoxy-N-methylbenzamide?
4-[[(E)-3-[5-[[(3S,4S)-3-fluoro-1-methyl-4-(sulfanylmethyl)piperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]amino]-3-methoxy-N-methylbenzamide has a molecular weight of 617.71 g/mol, XLogP of 6.06, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-3-[5-[[(3S,4S)-3-fluoro-1-methyl-4-(sulfanylmethyl)piperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]amino]-3-methoxy-N-methylbenzamide is sourced from PubChem (CID 178010019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).