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

C26H32FN7O2 — CID 71617707

IUPACtert-butyl N-[(1R,2S)-1-[[5-cyano-3-fluoro-6-[(1-methylindazol-6-yl)amino]-2-pyridinyl]amino]-1-cyclobutylpropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)[C@H](Nc1nc(Nc2ccc3cnn(C)c3c2)c(C#N)cc1F)C1CCC1
InChIInChI=1S/C26H32FN7O2/c1-15(30-25(35)36-26(2,3)4)22(16-7-6-8-16)32-24-20(27)11-18(13-28)23(33-24)31-19-10-9-17-14-29-34(5)21(17)12-19/h9-12,14-16,22H,6-8H2,1-5H3,(H,30,35)(H2,31,32,33)/t15-,22-/m0/s1
InChIKeyVIOSFGDWOREWQJ-NYHFZMIOSA-N
MW493.59 g/mol
LogP5.22
Rot. Bonds7

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

tert-butyl N-[(1R,2S)-1-[[5-cyano-3-fluoro-6-[(1-methylindazol-6-yl)amino]-2-pyridinyl]amino]-1-cyclobutylpropan-2-yl]carbamate (PubChem CID 71617707) has the molecular formula C26H32FN7O2 and a molecular weight of 493.59 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S)-1-[[5-cyano-3-fluoro-6-[(1-methylindazol-6-yl)amino]-2-pyridinyl]amino]-1-cyclobutylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S)-1-[[5-cyano-3-fluoro-6-[(1-methylindazol-6-yl)amino]-2-pyridinyl]amino]-1-cyclobutylpropan-2-yl]carbamate
PubChem CID71617707
Molecular FormulaC26H32FN7O2
Molecular Weight493.59 g/mol
Exact Mass493.26
IUPAC Nametert-butyl N-[(1R,2S)-1-[[5-cyano-3-fluoro-6-[(1-methylindazol-6-yl)amino]-2-pyridinyl]amino]-1-cyclobutylpropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)[C@H](Nc1nc(Nc2ccc3cnn(C)c3c2)c(C#N)cc1F)C1CCC1
InChIInChI=1S/C26H32FN7O2/c1-15(30-25(35)36-26(2,3)4)22(16-7-6-8-16)32-24-20(27)11-18(13-28)23(33-24)31-19-10-9-17-14-29-34(5)21(17)12-19/h9-12,14-16,22H,6-8H2,1-5H3,(H,30,35)(H2,31,32,33)/t15-,22-/m0/s1
InChIKeyVIOSFGDWOREWQJ-NYHFZMIOSA-N
XLogP5.22
TPSA116.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.59
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S)-1-[[5-cyano-3-fluoro-6-[(1-methylindazol-6-yl)amino]-2-pyridinyl]amino]-1-cyclobutylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2S)-1-[[5-cyano-3-fluoro-6-[(1-methylindazol-6-yl)amino]-2-pyridinyl]amino]-1-cyclobutylpropan-2-yl]carbamate (CID 71617707) is tert-butyl N-[(1R,2S)-1-[[5-cyano-3-fluoro-6-[(1-methylindazol-6-yl)amino]-2-pyridinyl]amino]-1-cyclobutylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S)-1-[[5-cyano-3-fluoro-6-[(1-methylindazol-6-yl)amino]-2-pyridinyl]amino]-1-cyclobutylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2S)-1-[[5-cyano-3-fluoro-6-[(1-methylindazol-6-yl)amino]-2-pyridinyl]amino]-1-cyclobutylpropan-2-yl]carbamate is C[C@H](NC(=O)OC(C)(C)C)[C@H](Nc1nc(Nc2ccc3cnn(C)c3c2)c(C#N)cc1F)C1CCC1.
What is the InChIKey of tert-butyl N-[(1R,2S)-1-[[5-cyano-3-fluoro-6-[(1-methylindazol-6-yl)amino]-2-pyridinyl]amino]-1-cyclobutylpropan-2-yl]carbamate?
The InChIKey is VIOSFGDWOREWQJ-NYHFZMIOSA-N. The full InChI is InChI=1S/C26H32FN7O2/c1-15(30-25(35)36-26(2,3)4)22(16-7-6-8-16)32-24-20(27)11-18(13-28)23(33-24)31-19-10-9-17-14-29-34(5)21(17)12-19/h9-12,14-16,22H,6-8H2,1-5H3,(H,30,35)(H2,31,32,33)/t15-,22-/m0/s1.
What are the key properties of tert-butyl N-[(1R,2S)-1-[[5-cyano-3-fluoro-6-[(1-methylindazol-6-yl)amino]-2-pyridinyl]amino]-1-cyclobutylpropan-2-yl]carbamate?
tert-butyl N-[(1R,2S)-1-[[5-cyano-3-fluoro-6-[(1-methylindazol-6-yl)amino]-2-pyridinyl]amino]-1-cyclobutylpropan-2-yl]carbamate has a molecular weight of 493.59 g/mol, XLogP of 5.22, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2S)-1-[[5-cyano-3-fluoro-6-[(1-methylindazol-6-yl)amino]-2-pyridinyl]amino]-1-cyclobutylpropan-2-yl]carbamate is sourced from PubChem (CID 71617707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).