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

C29H37F3N8O — CID 118139694

IUPAC3-tert-butyl-N-[[4-[2-[[1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide
SMILESCN1CC[C@@H](n2cc(Nc3nccc(-c4ccc(CNC(=O)N5CCC(C(C)(C)C)C5)c(C(F)(F)F)c4)n3)cn2)C1
InChIInChI=1S/C29H37F3N8O/c1-28(2,3)21-8-12-39(16-21)27(41)34-14-20-6-5-19(13-24(20)29(30,31)32)25-7-10-33-26(37-25)36-22-15-35-40(17-22)23-9-11-38(4)18-23/h5-7,10,13,15,17,21,23H,8-9,11-12,14,16,18H2,1-4H3,(H,34,41)(H,33,36,37)/t21?,23-/m1/s1
InChIKeyBKXIEJGQUYDCFS-JFGZAKSSSA-N
MW570.66 g/mol
LogP5.56
Rot. Bonds6

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

3-tert-butyl-N-[[4-[2-[[1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide (PubChem CID 118139694) has the molecular formula C29H37F3N8O and a molecular weight of 570.66 g/mol. Its IUPAC name is 3-tert-butyl-N-[[4-[2-[[1-[(3R)-1-methylpyrrolidin-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)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide
PubChem CID118139694
Molecular FormulaC29H37F3N8O
Molecular Weight570.66 g/mol
Exact Mass570.30
IUPAC Name3-tert-butyl-N-[[4-[2-[[1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide
SMILESCN1CC[C@@H](n2cc(Nc3nccc(-c4ccc(CNC(=O)N5CCC(C(C)(C)C)C5)c(C(F)(F)F)c4)n3)cn2)C1
InChIInChI=1S/C29H37F3N8O/c1-28(2,3)21-8-12-39(16-21)27(41)34-14-20-6-5-19(13-24(20)29(30,31)32)25-7-10-33-26(37-25)36-22-15-35-40(17-22)23-9-11-38(4)18-23/h5-7,10,13,15,17,21,23H,8-9,11-12,14,16,18H2,1-4H3,(H,34,41)(H,33,36,37)/t21?,23-/m1/s1
InChIKeyBKXIEJGQUYDCFS-JFGZAKSSSA-N
XLogP5.56
TPSA91.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.66
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[[4-[2-[[1-[(3R)-1-methylpyrrolidin-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)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide (CID 118139694) is 3-tert-butyl-N-[[4-[2-[[1-[(3R)-1-methylpyrrolidin-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)-1-methylpyrrolidin-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)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide is CN1CC[C@@H](n2cc(Nc3nccc(-c4ccc(CNC(=O)N5CCC(C(C)(C)C)C5)c(C(F)(F)F)c4)n3)cn2)C1.
What is the InChIKey of 3-tert-butyl-N-[[4-[2-[[1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide?
The InChIKey is BKXIEJGQUYDCFS-JFGZAKSSSA-N. The full InChI is InChI=1S/C29H37F3N8O/c1-28(2,3)21-8-12-39(16-21)27(41)34-14-20-6-5-19(13-24(20)29(30,31)32)25-7-10-33-26(37-25)36-22-15-35-40(17-22)23-9-11-38(4)18-23/h5-7,10,13,15,17,21,23H,8-9,11-12,14,16,18H2,1-4H3,(H,34,41)(H,33,36,37)/t21?,23-/m1/s1.
What are the key properties of 3-tert-butyl-N-[[4-[2-[[1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide?
3-tert-butyl-N-[[4-[2-[[1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide has a molecular weight of 570.66 g/mol, XLogP of 5.56, 6 rotatable bonds, 2 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)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 118139694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).