3-tert-butyl-N-[[4-[2-[[1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide

C28H35F3N8O — CID 118139468

IUPAC3-tert-butyl-N-[[4-[2-[[1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide
SMILESCC(C)(C)C1CCN(C(=O)NCc2ccc(-c3ccnc(Nc4cnn([C@@H]5CCNC5)c4)n3)cc2C(F)(F)F)C1
InChIInChI=1S/C28H35F3N8O/c1-27(2,3)20-8-11-38(16-20)26(40)34-13-19-5-4-18(12-23(19)28(29,30)31)24-7-10-33-25(37-24)36-21-14-35-39(17-21)22-6-9-32-15-22/h4-5,7,10,12,14,17,20,22,32H,6,8-9,11,13,15-16H2,1-3H3,(H,34,40)(H,33,36,37)/t20?,22-/m1/s1
InChIKeyKELGLVDBNYKPBL-LWMIZPGFSA-N
MW556.64 g/mol
LogP5.21
Rot. Bonds6

About 3-tert-butyl-N-[[4-[2-[[1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide

3-tert-butyl-N-[[4-[2-[[1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide (PubChem CID 118139468) has the molecular formula C28H35F3N8O and a molecular weight of 556.64 g/mol. Its IUPAC name is 3-tert-butyl-N-[[4-[2-[[1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-[[4-[2-[[1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide
PubChem CID118139468
Molecular FormulaC28H35F3N8O
Molecular Weight556.64 g/mol
Exact Mass556.29
IUPAC Name3-tert-butyl-N-[[4-[2-[[1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide
SMILESCC(C)(C)C1CCN(C(=O)NCc2ccc(-c3ccnc(Nc4cnn([C@@H]5CCNC5)c4)n3)cc2C(F)(F)F)C1
InChIInChI=1S/C28H35F3N8O/c1-27(2,3)20-8-11-38(16-20)26(40)34-13-19-5-4-18(12-23(19)28(29,30)31)24-7-10-33-25(37-24)36-21-14-35-39(17-21)22-6-9-32-15-22/h4-5,7,10,12,14,17,20,22,32H,6,8-9,11,13,15-16H2,1-3H3,(H,34,40)(H,33,36,37)/t20?,22-/m1/s1
InChIKeyKELGLVDBNYKPBL-LWMIZPGFSA-N
XLogP5.21
TPSA100.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.64
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-tert-butyl-N-[[4-[2-[[1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide 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 3-tert-butyl-N-[[4-[2-[[1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide?
The IUPAC name of 3-tert-butyl-N-[[4-[2-[[1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide (CID 118139468) is 3-tert-butyl-N-[[4-[2-[[1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for 3-tert-butyl-N-[[4-[2-[[1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide?
The canonical SMILES for 3-tert-butyl-N-[[4-[2-[[1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide is CC(C)(C)C1CCN(C(=O)NCc2ccc(-c3ccnc(Nc4cnn([C@@H]5CCNC5)c4)n3)cc2C(F)(F)F)C1.
What is the InChIKey of 3-tert-butyl-N-[[4-[2-[[1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide?
The InChIKey is KELGLVDBNYKPBL-LWMIZPGFSA-N. The full InChI is InChI=1S/C28H35F3N8O/c1-27(2,3)20-8-11-38(16-20)26(40)34-13-19-5-4-18(12-23(19)28(29,30)31)24-7-10-33-25(37-24)36-21-14-35-39(17-21)22-6-9-32-15-22/h4-5,7,10,12,14,17,20,22,32H,6,8-9,11,13,15-16H2,1-3H3,(H,34,40)(H,33,36,37)/t20?,22-/m1/s1.
What are the key properties of 3-tert-butyl-N-[[4-[2-[[1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide?
3-tert-butyl-N-[[4-[2-[[1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide has a molecular weight of 556.64 g/mol, XLogP of 5.21, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[[4-[2-[[1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 118139468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).