tert-butyl 7-[4-chloro-3-[[5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]anilino]-4,5,6,7-tetrahydroindazole-2-carboxylate

C34H37ClFN7O4 — CID 134382330

IUPACtert-butyl 7-[4-chloro-3-[[5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]anilino]-4,5,6,7-tetrahydroindazole-2-carboxylate
SMILESCn1c(=O)c2cc(F)c(-c3cnc(C(C)(C)O)nc3)cc2n1Cc1cc(NC2CCCc3cn(C(=O)OC(C)(C)C)nc32)ccc1Cl
InChIInChI=1S/C34H37ClFN7O4/c1-33(2,3)47-32(45)42-17-19-8-7-9-27(29(19)40-42)39-22-10-11-25(35)20(12-22)18-43-28-14-23(26(36)13-24(28)30(44)41(43)6)21-15-37-31(38-16-21)34(4,5)46/h10-17,27,39,46H,7-9,18H2,1-6H3
InChIKeyVKYCVLZWJBMGNB-UHFFFAOYSA-N
MW662.17 g/mol
LogP6.33
Rot. Bonds6

About tert-butyl 7-[4-chloro-3-[[5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]anilino]-4,5,6,7-tetrahydroindazole-2-carboxylate

tert-butyl 7-[4-chloro-3-[[5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]anilino]-4,5,6,7-tetrahydroindazole-2-carboxylate (PubChem CID 134382330) has the molecular formula C34H37ClFN7O4 and a molecular weight of 662.17 g/mol. Its IUPAC name is tert-butyl 7-[4-chloro-3-[[5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]anilino]-4,5,6,7-tetrahydroindazole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[4-chloro-3-[[5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]anilino]-4,5,6,7-tetrahydroindazole-2-carboxylate
PubChem CID134382330
Molecular FormulaC34H37ClFN7O4
Molecular Weight662.17 g/mol
Exact Mass661.26
IUPAC Nametert-butyl 7-[4-chloro-3-[[5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]anilino]-4,5,6,7-tetrahydroindazole-2-carboxylate
SMILESCn1c(=O)c2cc(F)c(-c3cnc(C(C)(C)O)nc3)cc2n1Cc1cc(NC2CCCc3cn(C(=O)OC(C)(C)C)nc32)ccc1Cl
InChIInChI=1S/C34H37ClFN7O4/c1-33(2,3)47-32(45)42-17-19-8-7-9-27(29(19)40-42)39-22-10-11-25(35)20(12-22)18-43-28-14-23(26(36)13-24(28)30(44)41(43)6)21-15-37-31(38-16-21)34(4,5)46/h10-17,27,39,46H,7-9,18H2,1-6H3
InChIKeyVKYCVLZWJBMGNB-UHFFFAOYSA-N
XLogP6.33
TPSA129.09 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500662.17
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 7-[4-chloro-3-[[5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]anilino]-4,5,6,7-tetrahydroindazole-2-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 7-[4-chloro-3-[[5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]anilino]-4,5,6,7-tetrahydroindazole-2-carboxylate?
The IUPAC name of tert-butyl 7-[4-chloro-3-[[5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]anilino]-4,5,6,7-tetrahydroindazole-2-carboxylate (CID 134382330) is tert-butyl 7-[4-chloro-3-[[5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]anilino]-4,5,6,7-tetrahydroindazole-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[4-chloro-3-[[5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]anilino]-4,5,6,7-tetrahydroindazole-2-carboxylate?
The canonical SMILES for tert-butyl 7-[4-chloro-3-[[5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]anilino]-4,5,6,7-tetrahydroindazole-2-carboxylate is Cn1c(=O)c2cc(F)c(-c3cnc(C(C)(C)O)nc3)cc2n1Cc1cc(NC2CCCc3cn(C(=O)OC(C)(C)C)nc32)ccc1Cl.
What is the InChIKey of tert-butyl 7-[4-chloro-3-[[5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]anilino]-4,5,6,7-tetrahydroindazole-2-carboxylate?
The InChIKey is VKYCVLZWJBMGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37ClFN7O4/c1-33(2,3)47-32(45)42-17-19-8-7-9-27(29(19)40-42)39-22-10-11-25(35)20(12-22)18-43-28-14-23(26(36)13-24(28)30(44)41(43)6)21-15-37-31(38-16-21)34(4,5)46/h10-17,27,39,46H,7-9,18H2,1-6H3.
What are the key properties of tert-butyl 7-[4-chloro-3-[[5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]anilino]-4,5,6,7-tetrahydroindazole-2-carboxylate?
tert-butyl 7-[4-chloro-3-[[5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]anilino]-4,5,6,7-tetrahydroindazole-2-carboxylate has a molecular weight of 662.17 g/mol, XLogP of 6.33, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[4-chloro-3-[[5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]anilino]-4,5,6,7-tetrahydroindazole-2-carboxylate is sourced from PubChem (CID 134382330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).