tert-butyl 3-[[4-chloro-3-[[5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]anilino]methyl]pyrazole-1-carboxylate

C31H33ClFN7O4 — CID 134382332

IUPACtert-butyl 3-[[4-chloro-3-[[5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]anilino]methyl]pyrazole-1-carboxylate
SMILESCn1c(=O)c2cc(F)c(-c3cnc(C(C)(C)O)nc3)cc2n1Cc1cc(NCc2ccn(C(=O)OC(C)(C)C)n2)ccc1Cl
InChIInChI=1S/C31H33ClFN7O4/c1-30(2,3)44-29(42)39-10-9-21(37-39)16-34-20-7-8-24(32)18(11-20)17-40-26-13-22(25(33)12-23(26)27(41)38(40)6)19-14-35-28(36-15-19)31(4,5)43/h7-15,34,43H,16-17H2,1-6H3
InChIKeyLIPJFFJMCFGRGG-UHFFFAOYSA-N
MW622.10 g/mol
LogP5.46
Rot. Bonds7

About tert-butyl 3-[[4-chloro-3-[[5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]anilino]methyl]pyrazole-1-carboxylate

tert-butyl 3-[[4-chloro-3-[[5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]anilino]methyl]pyrazole-1-carboxylate (PubChem CID 134382332) has the molecular formula C31H33ClFN7O4 and a molecular weight of 622.10 g/mol. Its IUPAC name is tert-butyl 3-[[4-chloro-3-[[5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]anilino]methyl]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-chloro-3-[[5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]anilino]methyl]pyrazole-1-carboxylate
PubChem CID134382332
Molecular FormulaC31H33ClFN7O4
Molecular Weight622.10 g/mol
Exact Mass621.23
IUPAC Nametert-butyl 3-[[4-chloro-3-[[5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]anilino]methyl]pyrazole-1-carboxylate
SMILESCn1c(=O)c2cc(F)c(-c3cnc(C(C)(C)O)nc3)cc2n1Cc1cc(NCc2ccn(C(=O)OC(C)(C)C)n2)ccc1Cl
InChIInChI=1S/C31H33ClFN7O4/c1-30(2,3)44-29(42)39-10-9-21(37-39)16-34-20-7-8-24(32)18(11-20)17-40-26-13-22(25(33)12-23(26)27(41)38(40)6)19-14-35-28(36-15-19)31(4,5)43/h7-15,34,43H,16-17H2,1-6H3
InChIKeyLIPJFFJMCFGRGG-UHFFFAOYSA-N
XLogP5.46
TPSA129.09 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500622.10
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 3-[[4-chloro-3-[[5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]anilino]methyl]pyrazole-1-carboxylate 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 3-[[4-chloro-3-[[5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]anilino]methyl]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-chloro-3-[[5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]anilino]methyl]pyrazole-1-carboxylate (CID 134382332) is tert-butyl 3-[[4-chloro-3-[[5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]anilino]methyl]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-chloro-3-[[5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]anilino]methyl]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-chloro-3-[[5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]anilino]methyl]pyrazole-1-carboxylate is Cn1c(=O)c2cc(F)c(-c3cnc(C(C)(C)O)nc3)cc2n1Cc1cc(NCc2ccn(C(=O)OC(C)(C)C)n2)ccc1Cl.
What is the InChIKey of tert-butyl 3-[[4-chloro-3-[[5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]anilino]methyl]pyrazole-1-carboxylate?
The InChIKey is LIPJFFJMCFGRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClFN7O4/c1-30(2,3)44-29(42)39-10-9-21(37-39)16-34-20-7-8-24(32)18(11-20)17-40-26-13-22(25(33)12-23(26)27(41)38(40)6)19-14-35-28(36-15-19)31(4,5)43/h7-15,34,43H,16-17H2,1-6H3.
What are the key properties of tert-butyl 3-[[4-chloro-3-[[5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]anilino]methyl]pyrazole-1-carboxylate?
tert-butyl 3-[[4-chloro-3-[[5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]anilino]methyl]pyrazole-1-carboxylate has a molecular weight of 622.10 g/mol, XLogP of 5.46, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-chloro-3-[[5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]anilino]methyl]pyrazole-1-carboxylate is sourced from PubChem (CID 134382332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).