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

C26H31FN8O2 — CID 71615959

IUPACtert-butyl N-[(1R,2S)-1-[[5-cyano-3-fluoro-6-[(5-pyrazol-1-yl-3-pyridinyl)amino]-2-pyridinyl]amino]-1-cyclobutylpropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)[C@H](Nc1nc(Nc2cncc(-n3cccn3)c2)c(C#N)cc1F)C1CCC1
InChIInChI=1S/C26H31FN8O2/c1-16(31-25(36)37-26(2,3)4)22(17-7-5-8-17)33-24-21(27)11-18(13-28)23(34-24)32-19-12-20(15-29-14-19)35-10-6-9-30-35/h6,9-12,14-17,22H,5,7-8H2,1-4H3,(H,31,36)(H2,32,33,34)/t16-,22-/m0/s1
InChIKeyQTZNSWUDGBWCTC-AOMKIAJQSA-N
MW506.59 g/mol
LogP4.91
Rot. Bonds8

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

tert-butyl N-[(1R,2S)-1-[[5-cyano-3-fluoro-6-[(5-pyrazol-1-yl-3-pyridinyl)amino]-2-pyridinyl]amino]-1-cyclobutylpropan-2-yl]carbamate (PubChem CID 71615959) has the molecular formula C26H31FN8O2 and a molecular weight of 506.59 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S)-1-[[5-cyano-3-fluoro-6-[(5-pyrazol-1-yl-3-pyridinyl)amino]-2-pyridinyl]amino]-1-cyclobutylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S)-1-[[5-cyano-3-fluoro-6-[(5-pyrazol-1-yl-3-pyridinyl)amino]-2-pyridinyl]amino]-1-cyclobutylpropan-2-yl]carbamate
PubChem CID71615959
Molecular FormulaC26H31FN8O2
Molecular Weight506.59 g/mol
Exact Mass506.26
IUPAC Nametert-butyl N-[(1R,2S)-1-[[5-cyano-3-fluoro-6-[(5-pyrazol-1-yl-3-pyridinyl)amino]-2-pyridinyl]amino]-1-cyclobutylpropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)[C@H](Nc1nc(Nc2cncc(-n3cccn3)c2)c(C#N)cc1F)C1CCC1
InChIInChI=1S/C26H31FN8O2/c1-16(31-25(36)37-26(2,3)4)22(17-7-5-8-17)33-24-21(27)11-18(13-28)23(34-24)32-19-12-20(15-29-14-19)35-10-6-9-30-35/h6,9-12,14-17,22H,5,7-8H2,1-4H3,(H,31,36)(H2,32,33,34)/t16-,22-/m0/s1
InChIKeyQTZNSWUDGBWCTC-AOMKIAJQSA-N
XLogP4.91
TPSA129.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.59
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S)-1-[[5-cyano-3-fluoro-6-[(5-pyrazol-1-yl-3-pyridinyl)amino]-2-pyridinyl]amino]-1-cyclobutylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2S)-1-[[5-cyano-3-fluoro-6-[(5-pyrazol-1-yl-3-pyridinyl)amino]-2-pyridinyl]amino]-1-cyclobutylpropan-2-yl]carbamate (CID 71615959) is tert-butyl N-[(1R,2S)-1-[[5-cyano-3-fluoro-6-[(5-pyrazol-1-yl-3-pyridinyl)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-[(5-pyrazol-1-yl-3-pyridinyl)amino]-2-pyridinyl]amino]-1-cyclobutylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2S)-1-[[5-cyano-3-fluoro-6-[(5-pyrazol-1-yl-3-pyridinyl)amino]-2-pyridinyl]amino]-1-cyclobutylpropan-2-yl]carbamate is C[C@H](NC(=O)OC(C)(C)C)[C@H](Nc1nc(Nc2cncc(-n3cccn3)c2)c(C#N)cc1F)C1CCC1.
What is the InChIKey of tert-butyl N-[(1R,2S)-1-[[5-cyano-3-fluoro-6-[(5-pyrazol-1-yl-3-pyridinyl)amino]-2-pyridinyl]amino]-1-cyclobutylpropan-2-yl]carbamate?
The InChIKey is QTZNSWUDGBWCTC-AOMKIAJQSA-N. The full InChI is InChI=1S/C26H31FN8O2/c1-16(31-25(36)37-26(2,3)4)22(17-7-5-8-17)33-24-21(27)11-18(13-28)23(34-24)32-19-12-20(15-29-14-19)35-10-6-9-30-35/h6,9-12,14-17,22H,5,7-8H2,1-4H3,(H,31,36)(H2,32,33,34)/t16-,22-/m0/s1.
What are the key properties of tert-butyl N-[(1R,2S)-1-[[5-cyano-3-fluoro-6-[(5-pyrazol-1-yl-3-pyridinyl)amino]-2-pyridinyl]amino]-1-cyclobutylpropan-2-yl]carbamate?
tert-butyl N-[(1R,2S)-1-[[5-cyano-3-fluoro-6-[(5-pyrazol-1-yl-3-pyridinyl)amino]-2-pyridinyl]amino]-1-cyclobutylpropan-2-yl]carbamate has a molecular weight of 506.59 g/mol, XLogP of 4.91, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2S)-1-[[5-cyano-3-fluoro-6-[(5-pyrazol-1-yl-3-pyridinyl)amino]-2-pyridinyl]amino]-1-cyclobutylpropan-2-yl]carbamate is sourced from PubChem (CID 71615959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).