tert-butyl N-[(1S,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate

C31H37F3N8O4 — CID 139331283

IUPACtert-butyl N-[(1S,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4CCC[C@@H]4NC(=O)OC(C)(C)C)ncc3C(F)(F)F)nn(C3CCCCO3)c2n1
InChIInChI=1S/C31H37F3N8O4/c1-16-24(17(2)46-41-16)22-13-12-18-25(40-42(27(18)36-22)23-11-6-7-14-44-23)26-19(31(32,33)34)15-35-28(39-26)37-20-9-8-10-21(20)38-29(43)45-30(3,4)5/h12-13,15,20-21,23H,6-11,14H2,1-5H3,(H,38,43)(H,35,37,39)/t20-,21-,23?/m0/s1
InChIKeyFHEQUGXJRIYRRH-MMBKUXRPSA-N
MW642.68 g/mol
LogP6.74
Rot. Bonds6

About tert-butyl N-[(1S,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate

tert-butyl N-[(1S,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate (PubChem CID 139331283) has the molecular formula C31H37F3N8O4 and a molecular weight of 642.68 g/mol. Its IUPAC name is tert-butyl N-[(1S,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate
PubChem CID139331283
Molecular FormulaC31H37F3N8O4
Molecular Weight642.68 g/mol
Exact Mass642.29
IUPAC Nametert-butyl N-[(1S,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4CCC[C@@H]4NC(=O)OC(C)(C)C)ncc3C(F)(F)F)nn(C3CCCCO3)c2n1
InChIInChI=1S/C31H37F3N8O4/c1-16-24(17(2)46-41-16)22-13-12-18-25(40-42(27(18)36-22)23-11-6-7-14-44-23)26-19(31(32,33)34)15-35-28(39-26)37-20-9-8-10-21(20)38-29(43)45-30(3,4)5/h12-13,15,20-21,23H,6-11,14H2,1-5H3,(H,38,43)(H,35,37,39)/t20-,21-,23?/m0/s1
InChIKeyFHEQUGXJRIYRRH-MMBKUXRPSA-N
XLogP6.74
TPSA142.11 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500642.68
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[(1S,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate (CID 139331283) is tert-butyl N-[(1S,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate is Cc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4CCC[C@@H]4NC(=O)OC(C)(C)C)ncc3C(F)(F)F)nn(C3CCCCO3)c2n1.
What is the InChIKey of tert-butyl N-[(1S,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate?
The InChIKey is FHEQUGXJRIYRRH-MMBKUXRPSA-N. The full InChI is InChI=1S/C31H37F3N8O4/c1-16-24(17(2)46-41-16)22-13-12-18-25(40-42(27(18)36-22)23-11-6-7-14-44-23)26-19(31(32,33)34)15-35-28(39-26)37-20-9-8-10-21(20)38-29(43)45-30(3,4)5/h12-13,15,20-21,23H,6-11,14H2,1-5H3,(H,38,43)(H,35,37,39)/t20-,21-,23?/m0/s1.
What are the key properties of tert-butyl N-[(1S,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate?
tert-butyl N-[(1S,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate has a molecular weight of 642.68 g/mol, XLogP of 6.74, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate is sourced from PubChem (CID 139331283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).