tert-butyl N-[(2S,3R)-3-[[5-cyano-6-[(1-ethylindazol-6-yl)amino]-3-fluoro-2-pyridinyl]amino]-5-methylhexan-2-yl]carbamate

C27H36FN7O2 — CID 71617708

IUPACtert-butyl N-[(2S,3R)-3-[[5-cyano-6-[(1-ethylindazol-6-yl)amino]-3-fluoro-2-pyridinyl]amino]-5-methylhexan-2-yl]carbamate
SMILESCCn1ncc2ccc(Nc3nc(N[C@H](CC(C)C)[C@H](C)NC(=O)OC(C)(C)C)c(F)cc3C#N)cc21
InChIInChI=1S/C27H36FN7O2/c1-8-35-23-13-20(10-9-18(23)15-30-35)32-24-19(14-29)12-21(28)25(34-24)33-22(11-16(2)3)17(4)31-26(36)37-27(5,6)7/h9-10,12-13,15-17,22H,8,11H2,1-7H3,(H,31,36)(H2,32,33,34)/t17-,22+/m0/s1
InChIKeyAHXXAUZYFJKZKL-HTAPYJJXSA-N
MW509.63 g/mol
LogP5.95
Rot. Bonds9

About tert-butyl N-[(2S,3R)-3-[[5-cyano-6-[(1-ethylindazol-6-yl)amino]-3-fluoro-2-pyridinyl]amino]-5-methylhexan-2-yl]carbamate

tert-butyl N-[(2S,3R)-3-[[5-cyano-6-[(1-ethylindazol-6-yl)amino]-3-fluoro-2-pyridinyl]amino]-5-methylhexan-2-yl]carbamate (PubChem CID 71617708) has the molecular formula C27H36FN7O2 and a molecular weight of 509.63 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-3-[[5-cyano-6-[(1-ethylindazol-6-yl)amino]-3-fluoro-2-pyridinyl]amino]-5-methylhexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-3-[[5-cyano-6-[(1-ethylindazol-6-yl)amino]-3-fluoro-2-pyridinyl]amino]-5-methylhexan-2-yl]carbamate
PubChem CID71617708
Molecular FormulaC27H36FN7O2
Molecular Weight509.63 g/mol
Exact Mass509.29
IUPAC Nametert-butyl N-[(2S,3R)-3-[[5-cyano-6-[(1-ethylindazol-6-yl)amino]-3-fluoro-2-pyridinyl]amino]-5-methylhexan-2-yl]carbamate
SMILESCCn1ncc2ccc(Nc3nc(N[C@H](CC(C)C)[C@H](C)NC(=O)OC(C)(C)C)c(F)cc3C#N)cc21
InChIInChI=1S/C27H36FN7O2/c1-8-35-23-13-20(10-9-18(23)15-30-35)32-24-19(14-29)12-21(28)25(34-24)33-22(11-16(2)3)17(4)31-26(36)37-27(5,6)7/h9-10,12-13,15-17,22H,8,11H2,1-7H3,(H,31,36)(H2,32,33,34)/t17-,22+/m0/s1
InChIKeyAHXXAUZYFJKZKL-HTAPYJJXSA-N
XLogP5.95
TPSA116.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.63
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(2S,3R)-3-[[5-cyano-6-[(1-ethylindazol-6-yl)amino]-3-fluoro-2-pyridinyl]amino]-5-methylhexan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (4S)-4-[[5-cyano-6-[(1-ethylindazol-5-yl)amino]-3-fluoro-2-pyridinyl]amino]-5-phenylpentanoate
CID 158350510
tert-butyl N-[(2S)-3-[(5-cyano-3-fluoro-6-methyl-2-pyridinyl)amino]butan-2-yl]carbamate
CID 134187435
tert-butyl N-[(2S)-1-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-phenylpropan-2-yl]carbamate
CID 134187768
tert-butyl N-[(1S)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-hydroxypropyl]carbamate
CID 152815387
6-(3-aminobutan-2-ylamino)-2-[(1-ethylindazol-5-yl)amino]-5-fluoropyridine-3-carboxamide
CID 135305750
tert-butyl (3R,4R)-4-[[5-cyano-3-fluoro-6-[(5-pyrazol-1-yl-3-pyridinyl)amino]-2-pyridinyl]amino]-3-methyloctanoate
CID 159810887
tert-butyl (3R,4S)-4-[[5-cyano-3-fluoro-6-[[6-methoxy-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-5-ethoxy-3-methylpentanoate
CID 147038344
tert-butyl (3R,4R)-4-[[5-cyano-3-fluoro-6-[[2-(2-methoxyethoxy)-4-pyridinyl]amino]-2-pyridinyl]amino]-3,5-dimethylhexanoate
CID 161039856
tert-butyl N-[(2S)-2-[(5-cyano-3-fluoro-6-methyl-2-pyridinyl)amino]-3-pyrazol-1-ylpropyl]carbamate
CID 163415359
tert-butyl N-[(1S,2R)-2-[[5-cyano-6-[[1-(2,2-difluoroethyl)-3-methyl-1H-inden-5-yl]amino]-3-methyl-2-pyridinyl]amino]-1-cyclopropylpropyl]carbamate
CID 162570951
tert-butyl (3R,4R)-4-[[5-carbamoyl-3-fluoro-6-[(1-methylindazol-5-yl)amino]-2-pyridinyl]amino]-3-ethylpentanoate
CID 147863066
N-[2-[[5-(1-aminoethenyl)-6-[(1-ethylindazol-5-yl)amino]-3-fluoro-2-pyridinyl]amino]butyl]-3,3-dimethylbutanamide
CID 134187791

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-3-[[5-cyano-6-[(1-ethylindazol-6-yl)amino]-3-fluoro-2-pyridinyl]amino]-5-methylhexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-3-[[5-cyano-6-[(1-ethylindazol-6-yl)amino]-3-fluoro-2-pyridinyl]amino]-5-methylhexan-2-yl]carbamate (CID 71617708) is tert-butyl N-[(2S,3R)-3-[[5-cyano-6-[(1-ethylindazol-6-yl)amino]-3-fluoro-2-pyridinyl]amino]-5-methylhexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-3-[[5-cyano-6-[(1-ethylindazol-6-yl)amino]-3-fluoro-2-pyridinyl]amino]-5-methylhexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-3-[[5-cyano-6-[(1-ethylindazol-6-yl)amino]-3-fluoro-2-pyridinyl]amino]-5-methylhexan-2-yl]carbamate is CCn1ncc2ccc(Nc3nc(N[C@H](CC(C)C)[C@H](C)NC(=O)OC(C)(C)C)c(F)cc3C#N)cc21.
What is the InChIKey of tert-butyl N-[(2S,3R)-3-[[5-cyano-6-[(1-ethylindazol-6-yl)amino]-3-fluoro-2-pyridinyl]amino]-5-methylhexan-2-yl]carbamate?
The InChIKey is AHXXAUZYFJKZKL-HTAPYJJXSA-N. The full InChI is InChI=1S/C27H36FN7O2/c1-8-35-23-13-20(10-9-18(23)15-30-35)32-24-19(14-29)12-21(28)25(34-24)33-22(11-16(2)3)17(4)31-26(36)37-27(5,6)7/h9-10,12-13,15-17,22H,8,11H2,1-7H3,(H,31,36)(H2,32,33,34)/t17-,22+/m0/s1.
What are the key properties of tert-butyl N-[(2S,3R)-3-[[5-cyano-6-[(1-ethylindazol-6-yl)amino]-3-fluoro-2-pyridinyl]amino]-5-methylhexan-2-yl]carbamate?
tert-butyl N-[(2S,3R)-3-[[5-cyano-6-[(1-ethylindazol-6-yl)amino]-3-fluoro-2-pyridinyl]amino]-5-methylhexan-2-yl]carbamate has a molecular weight of 509.63 g/mol, XLogP of 5.95, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-3-[[5-cyano-6-[(1-ethylindazol-6-yl)amino]-3-fluoro-2-pyridinyl]amino]-5-methylhexan-2-yl]carbamate is sourced from PubChem (CID 71617708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).