trans-(1S,2R)-N-[8-amino-6-[4-[[[6-(1,4-dimethyl-2-oxo-3-pyridinyl)-3-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]isoquinolin-8-yl]amino]methyl]-1-methyl-2-oxo-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide

C40H36F2N8O4 — CID 148853793

IUPACtrans-(1S,2R)-N-[8-amino-6-[4-[[[6-(1,4-dimethyl-2-oxo-3-pyridinyl)-3-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]isoquinolin-8-yl]amino]methyl]-1-methyl-2-oxo-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCc1ccn(C)c(=O)c1-c1cc(NCc2ccn(C)c(=O)c2-c2cc(N)c3cnc(NC(=O)[C@@H]4C[C@H]4F)cc3c2)c2cnc(NC(=O)[C@H]3C[C@@H]3F)cc2c1
InChIInChI=1S/C40H36F2N8O4/c1-19-4-6-49(2)39(53)35(19)24-9-22-13-34(48-38(52)26-15-30(26)42)46-18-28(22)32(11-24)44-16-20-5-7-50(3)40(54)36(20)23-8-21-12-33(45-17-27(21)31(43)10-23)47-37(51)25-14-29(25)41/h4-13,17-18,25-26,29-30,44H,14-16,43H2,1-3H3,(H,45,47,51)(H,46,48,52)/t25-,26+,29-,30+/m1/s1
InChIKeyOXYTUTPRPPMBRX-ZIMFAVFZSA-N
MW730.78 g/mol
LogP5.61
Rot. Bonds9

About trans-(1S,2R)-N-[8-amino-6-[4-[[[6-(1,4-dimethyl-2-oxo-3-pyridinyl)-3-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]isoquinolin-8-yl]amino]methyl]-1-methyl-2-oxo-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide

trans-(1S,2R)-N-[8-amino-6-[4-[[[6-(1,4-dimethyl-2-oxo-3-pyridinyl)-3-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]isoquinolin-8-yl]amino]methyl]-1-methyl-2-oxo-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 148853793) has the molecular formula C40H36F2N8O4 and a molecular weight of 730.78 g/mol. Its IUPAC name is trans-(1S,2R)-N-[8-amino-6-[4-[[[6-(1,4-dimethyl-2-oxo-3-pyridinyl)-3-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]isoquinolin-8-yl]amino]methyl]-1-methyl-2-oxo-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2R)-N-[8-amino-6-[4-[[[6-(1,4-dimethyl-2-oxo-3-pyridinyl)-3-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]isoquinolin-8-yl]amino]methyl]-1-methyl-2-oxo-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
PubChem CID148853793
Molecular FormulaC40H36F2N8O4
Molecular Weight730.78 g/mol
Exact Mass730.28
IUPAC Nametrans-(1S,2R)-N-[8-amino-6-[4-[[[6-(1,4-dimethyl-2-oxo-3-pyridinyl)-3-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]isoquinolin-8-yl]amino]methyl]-1-methyl-2-oxo-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCc1ccn(C)c(=O)c1-c1cc(NCc2ccn(C)c(=O)c2-c2cc(N)c3cnc(NC(=O)[C@@H]4C[C@H]4F)cc3c2)c2cnc(NC(=O)[C@H]3C[C@@H]3F)cc2c1
InChIInChI=1S/C40H36F2N8O4/c1-19-4-6-49(2)39(53)35(19)24-9-22-13-34(48-38(52)26-15-30(26)42)46-18-28(22)32(11-24)44-16-20-5-7-50(3)40(54)36(20)23-8-21-12-33(45-17-27(21)31(43)10-23)47-37(51)25-14-29(25)41/h4-13,17-18,25-26,29-30,44H,14-16,43H2,1-3H3,(H,45,47,51)(H,46,48,52)/t25-,26+,29-,30+/m1/s1
InChIKeyOXYTUTPRPPMBRX-ZIMFAVFZSA-N
XLogP5.61
TPSA166.03 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.78
LogP ≤ 55.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze trans-(1S,2R)-N-[8-amino-6-[4-[[[6-(1,4-dimethyl-2-oxo-3-pyridinyl)-3-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]isoquinolin-8-yl]amino]methyl]-1-methyl-2-oxo-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-(8-amino-6-(4-methylpyridin-3-yl)isoquinolin-3-yl)cyclopropanecarboxamide
CID 135342628
N-(8-amino-7-cyano-6-(4-methylpyridin-3-yl)isoquinolin-3-yl)cyclopropanecarboxamide
CID 135343141
trans-N-(8-amino-6-(4-methylpyridin-3-yl)isoquinolin-3-yl)-2-cyanocyclopropane-1-carboxamide
CID 140921451
4-[4-[9-(2-aminopyrimidin-5-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)benzamide
CID 56663021
N-[4-[(6-oxo-5H-benzo[c][1,8]naphthyridin-1-yl)amino]phenyl]-4-(trifluoromethyl)benzamide
CID 58168094
6-Cyclopropyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one
CID 86342866
3-[cyclopropanecarbonyl(ethyl)amino]-5-[6-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide
CID 135249076
3-[cyclopropanecarbonyl(ethyl)amino]-5-[6-[4-(cyclopropylmethyl)piperazin-1-yl]-4-methyl-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide
CID 135249100
3-[[[5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one
CID 154623718
N-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]pyridin-2-yl]-2-phenylacetamide
CID 155249562
N-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]pyridin-2-yl]pentanamide
CID 155249734
N-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]pyridin-2-yl]butanamide
CID 155249735

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-N-[8-amino-6-[4-[[[6-(1,4-dimethyl-2-oxo-3-pyridinyl)-3-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]isoquinolin-8-yl]amino]methyl]-1-methyl-2-oxo-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2R)-N-[8-amino-6-[4-[[[6-(1,4-dimethyl-2-oxo-3-pyridinyl)-3-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]isoquinolin-8-yl]amino]methyl]-1-methyl-2-oxo-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide (CID 148853793) is trans-(1S,2R)-N-[8-amino-6-[4-[[[6-(1,4-dimethyl-2-oxo-3-pyridinyl)-3-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]isoquinolin-8-yl]amino]methyl]-1-methyl-2-oxo-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2R)-N-[8-amino-6-[4-[[[6-(1,4-dimethyl-2-oxo-3-pyridinyl)-3-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]isoquinolin-8-yl]amino]methyl]-1-methyl-2-oxo-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2R)-N-[8-amino-6-[4-[[[6-(1,4-dimethyl-2-oxo-3-pyridinyl)-3-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]isoquinolin-8-yl]amino]methyl]-1-methyl-2-oxo-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide is Cc1ccn(C)c(=O)c1-c1cc(NCc2ccn(C)c(=O)c2-c2cc(N)c3cnc(NC(=O)[C@@H]4C[C@H]4F)cc3c2)c2cnc(NC(=O)[C@H]3C[C@@H]3F)cc2c1.
What is the InChIKey of trans-(1S,2R)-N-[8-amino-6-[4-[[[6-(1,4-dimethyl-2-oxo-3-pyridinyl)-3-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]isoquinolin-8-yl]amino]methyl]-1-methyl-2-oxo-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?
The InChIKey is OXYTUTPRPPMBRX-ZIMFAVFZSA-N. The full InChI is InChI=1S/C40H36F2N8O4/c1-19-4-6-49(2)39(53)35(19)24-9-22-13-34(48-38(52)26-15-30(26)42)46-18-28(22)32(11-24)44-16-20-5-7-50(3)40(54)36(20)23-8-21-12-33(45-17-27(21)31(43)10-23)47-37(51)25-14-29(25)41/h4-13,17-18,25-26,29-30,44H,14-16,43H2,1-3H3,(H,45,47,51)(H,46,48,52)/t25-,26+,29-,30+/m1/s1.
What are the key properties of trans-(1S,2R)-N-[8-amino-6-[4-[[[6-(1,4-dimethyl-2-oxo-3-pyridinyl)-3-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]isoquinolin-8-yl]amino]methyl]-1-methyl-2-oxo-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?
trans-(1S,2R)-N-[8-amino-6-[4-[[[6-(1,4-dimethyl-2-oxo-3-pyridinyl)-3-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]isoquinolin-8-yl]amino]methyl]-1-methyl-2-oxo-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 730.78 g/mol, XLogP of 5.61, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-N-[8-amino-6-[4-[[[6-(1,4-dimethyl-2-oxo-3-pyridinyl)-3-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]isoquinolin-8-yl]amino]methyl]-1-methyl-2-oxo-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 148853793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).