tert-butyl N-[7-fluoro-6-(4-methyl-3-pyridinyl)-3-[[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropanecarbonyl]amino]isoquinolin-8-yl]carbamate

C27H28FN7O3 — CID 140921584

IUPACtert-butyl N-[7-fluoro-6-(4-methyl-3-pyridinyl)-3-[[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropanecarbonyl]amino]isoquinolin-8-yl]carbamate
SMILESCc1ccncc1-c1cc2cc(NC(=O)[C@H]3C[C@@H]3c3cn(C)nn3)ncc2c(NC(=O)OC(C)(C)C)c1F
InChIInChI=1S/C27H28FN7O3/c1-14-6-7-29-11-19(14)17-8-15-9-22(31-25(36)18-10-16(18)21-13-35(5)34-33-21)30-12-20(15)24(23(17)28)32-26(37)38-27(2,3)4/h6-9,11-13,16,18H,10H2,1-5H3,(H,32,37)(H,30,31,36)/t16-,18-/m0/s1
InChIKeyUFTCJCTWLMFDLI-WMZOPIPTSA-N
MW517.57 g/mol
LogP4.96
Rot. Bonds5

About tert-butyl N-[7-fluoro-6-(4-methyl-3-pyridinyl)-3-[[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropanecarbonyl]amino]isoquinolin-8-yl]carbamate

tert-butyl N-[7-fluoro-6-(4-methyl-3-pyridinyl)-3-[[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropanecarbonyl]amino]isoquinolin-8-yl]carbamate (PubChem CID 140921584) has the molecular formula C27H28FN7O3 and a molecular weight of 517.57 g/mol. Its IUPAC name is tert-butyl N-[7-fluoro-6-(4-methyl-3-pyridinyl)-3-[[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropanecarbonyl]amino]isoquinolin-8-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[7-fluoro-6-(4-methyl-3-pyridinyl)-3-[[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropanecarbonyl]amino]isoquinolin-8-yl]carbamate
PubChem CID140921584
Molecular FormulaC27H28FN7O3
Molecular Weight517.57 g/mol
Exact Mass517.22
IUPAC Nametert-butyl N-[7-fluoro-6-(4-methyl-3-pyridinyl)-3-[[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropanecarbonyl]amino]isoquinolin-8-yl]carbamate
SMILESCc1ccncc1-c1cc2cc(NC(=O)[C@H]3C[C@@H]3c3cn(C)nn3)ncc2c(NC(=O)OC(C)(C)C)c1F
InChIInChI=1S/C27H28FN7O3/c1-14-6-7-29-11-19(14)17-8-15-9-22(31-25(36)18-10-16(18)21-13-35(5)34-33-21)30-12-20(15)24(23(17)28)32-26(37)38-27(2,3)4/h6-9,11-13,16,18H,10H2,1-5H3,(H,32,37)(H,30,31,36)/t16-,18-/m0/s1
InChIKeyUFTCJCTWLMFDLI-WMZOPIPTSA-N
XLogP4.96
TPSA123.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.57
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[7-fluoro-6-(4-methyl-3-pyridinyl)-3-[[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropanecarbonyl]amino]isoquinolin-8-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[7-fluoro-3-[[(1R,2S)-2-(hydroxymethyl)cyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate
CID 140921392
tert-butyl N-[3-[[(1S,2S)-2-ethyl-3-methylcyclopropanecarbonyl]amino]-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate
CID 140921398
tert-butyl N-[7-fluoro-3-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methylcyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate
CID 135342846
ethyl (1S,2R,3S)-2-[(dimethylamino)methyl]-3-[[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]carbamoyl]cyclopropane-1-carboxylate
CID 140921271
tert-butyl N-[7-fluoro-3-[[(1S,3S)-2-methyl-3-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]cyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate
CID 135342311
tert-butyl N-[7-fluoro-6-(4-methyl-3-pyridinyl)-3-[[7-oxo-6-(2,2,2-trifluoroethyl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl]amino]isoquinolin-8-yl]carbamate
CID 135342560
trans-(1R,2S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide
CID 135342878
N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 135342405
trans-(1R,2R)-N-[8-chloro-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[2-(1,3-oxazolidin-2-yl)pyrazol-3-yl]cyclopropane-1-carboxamide
CID 175483248
[3-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]-7-methyl-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamic acid
CID 135349704
cis-(1R,2R)-N-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-formylcyclopropane-1-carboxamide
CID 139469052
(1R)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide
CID 142448089

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-fluoro-6-(4-methyl-3-pyridinyl)-3-[[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropanecarbonyl]amino]isoquinolin-8-yl]carbamate?
The IUPAC name of tert-butyl N-[7-fluoro-6-(4-methyl-3-pyridinyl)-3-[[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropanecarbonyl]amino]isoquinolin-8-yl]carbamate (CID 140921584) is tert-butyl N-[7-fluoro-6-(4-methyl-3-pyridinyl)-3-[[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropanecarbonyl]amino]isoquinolin-8-yl]carbamate.
What is the SMILES notation for tert-butyl N-[7-fluoro-6-(4-methyl-3-pyridinyl)-3-[[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropanecarbonyl]amino]isoquinolin-8-yl]carbamate?
The canonical SMILES for tert-butyl N-[7-fluoro-6-(4-methyl-3-pyridinyl)-3-[[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropanecarbonyl]amino]isoquinolin-8-yl]carbamate is Cc1ccncc1-c1cc2cc(NC(=O)[C@H]3C[C@@H]3c3cn(C)nn3)ncc2c(NC(=O)OC(C)(C)C)c1F.
What is the InChIKey of tert-butyl N-[7-fluoro-6-(4-methyl-3-pyridinyl)-3-[[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropanecarbonyl]amino]isoquinolin-8-yl]carbamate?
The InChIKey is UFTCJCTWLMFDLI-WMZOPIPTSA-N. The full InChI is InChI=1S/C27H28FN7O3/c1-14-6-7-29-11-19(14)17-8-15-9-22(31-25(36)18-10-16(18)21-13-35(5)34-33-21)30-12-20(15)24(23(17)28)32-26(37)38-27(2,3)4/h6-9,11-13,16,18H,10H2,1-5H3,(H,32,37)(H,30,31,36)/t16-,18-/m0/s1.
What are the key properties of tert-butyl N-[7-fluoro-6-(4-methyl-3-pyridinyl)-3-[[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropanecarbonyl]amino]isoquinolin-8-yl]carbamate?
tert-butyl N-[7-fluoro-6-(4-methyl-3-pyridinyl)-3-[[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropanecarbonyl]amino]isoquinolin-8-yl]carbamate has a molecular weight of 517.57 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[7-fluoro-6-(4-methyl-3-pyridinyl)-3-[[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropanecarbonyl]amino]isoquinolin-8-yl]carbamate is sourced from PubChem (CID 140921584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).