tert-butyl 4-[4-[5-cyano-6-(2-fluoro-4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrazolo[5,4-b]pyridin-4-yl]phenyl]piperazine-1-carboxylate

C34H38FN7O5 — CID 67074067

IUPACtert-butyl 4-[4-[5-cyano-6-(2-fluoro-4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrazolo[5,4-b]pyridin-4-yl]phenyl]piperazine-1-carboxylate
SMILESCOc1ccc(-c2nc3[nH]nc(NC(=O)OC(C)(C)C)c3c(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)c2C#N)c(F)c1
InChIInChI=1S/C34H38FN7O5/c1-33(2,3)46-31(43)38-30-27-26(24(19-36)28(37-29(27)39-40-30)23-13-12-22(45-7)18-25(23)35)20-8-10-21(11-9-20)41-14-16-42(17-15-41)32(44)47-34(4,5)6/h8-13,18H,14-17H2,1-7H3,(H2,37,38,39,40,43)
InChIKeyDEDUPZQHDAYGDS-UHFFFAOYSA-N
MW643.72 g/mol
LogP6.72
Rot. Bonds5

About tert-butyl 4-[4-[5-cyano-6-(2-fluoro-4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrazolo[5,4-b]pyridin-4-yl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[5-cyano-6-(2-fluoro-4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrazolo[5,4-b]pyridin-4-yl]phenyl]piperazine-1-carboxylate (PubChem CID 67074067) has the molecular formula C34H38FN7O5 and a molecular weight of 643.72 g/mol. Its IUPAC name is tert-butyl 4-[4-[5-cyano-6-(2-fluoro-4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrazolo[5,4-b]pyridin-4-yl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[5-cyano-6-(2-fluoro-4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrazolo[5,4-b]pyridin-4-yl]phenyl]piperazine-1-carboxylate
PubChem CID67074067
Molecular FormulaC34H38FN7O5
Molecular Weight643.72 g/mol
Exact Mass643.29
IUPAC Nametert-butyl 4-[4-[5-cyano-6-(2-fluoro-4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrazolo[5,4-b]pyridin-4-yl]phenyl]piperazine-1-carboxylate
SMILESCOc1ccc(-c2nc3[nH]nc(NC(=O)OC(C)(C)C)c3c(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)c2C#N)c(F)c1
InChIInChI=1S/C34H38FN7O5/c1-33(2,3)46-31(43)38-30-27-26(24(19-36)28(37-29(27)39-40-30)23-13-12-22(45-7)18-25(23)35)20-8-10-21(11-9-20)41-14-16-42(17-15-41)32(44)47-34(4,5)6/h8-13,18H,14-17H2,1-7H3,(H2,37,38,39,40,43)
InChIKeyDEDUPZQHDAYGDS-UHFFFAOYSA-N
XLogP6.72
TPSA145.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.72
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[4-[5-cyano-6-(2-fluoro-4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrazolo[5,4-b]pyridin-4-yl]phenyl]piperazine-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

Related Compounds

tert-butyl 4-[4-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 70832496
tert-butyl 4-[4-(2,2,2-trifluoroethoxy)phenyl]piperazine-1-carboxylate
CID 68847847
tert-butyl 4-[4-[[6-methoxy-4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 171779469
6-(2-fluoro-4-nitrophenyl)-3-methyl-4-(4-piperidin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride
CID 160983720
tert-butyl 4-(2-cyano-3-fluorophenyl)piperazine-1-carboxylate
CID 51111672
tert-butyl N-[3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]carbamate
CID 9272112
tert-butyl 4-[4-(5-cyano-4-methyl-1,3-thiazol-2-yl)phenyl]piperazine-1-carboxylate
CID 141399453
tert-butyl 4-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]-4-fluorophenyl]piperazine-1-carboxylate
CID 162767352
tert-butyl 4-(4-fluoro-3-methylphenyl)-1,4-diazepane-1-carboxylate
CID 69363112
tert-butyl 4-[4-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]piperazine-1-carboxylate
CID 53396572
tert-butyl 4-[4-[[(4-methoxybenzoyl)amino]methyl]phenyl]piperazine-1-carboxylate
CID 5133072
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[5-cyano-6-(2-fluoro-4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrazolo[5,4-b]pyridin-4-yl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[5-cyano-6-(2-fluoro-4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrazolo[5,4-b]pyridin-4-yl]phenyl]piperazine-1-carboxylate (CID 67074067) is tert-butyl 4-[4-[5-cyano-6-(2-fluoro-4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrazolo[5,4-b]pyridin-4-yl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[5-cyano-6-(2-fluoro-4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrazolo[5,4-b]pyridin-4-yl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[5-cyano-6-(2-fluoro-4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrazolo[5,4-b]pyridin-4-yl]phenyl]piperazine-1-carboxylate is COc1ccc(-c2nc3[nH]nc(NC(=O)OC(C)(C)C)c3c(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)c2C#N)c(F)c1.
What is the InChIKey of tert-butyl 4-[4-[5-cyano-6-(2-fluoro-4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrazolo[5,4-b]pyridin-4-yl]phenyl]piperazine-1-carboxylate?
The InChIKey is DEDUPZQHDAYGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38FN7O5/c1-33(2,3)46-31(43)38-30-27-26(24(19-36)28(37-29(27)39-40-30)23-13-12-22(45-7)18-25(23)35)20-8-10-21(11-9-20)41-14-16-42(17-15-41)32(44)47-34(4,5)6/h8-13,18H,14-17H2,1-7H3,(H2,37,38,39,40,43).
What are the key properties of tert-butyl 4-[4-[5-cyano-6-(2-fluoro-4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrazolo[5,4-b]pyridin-4-yl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[5-cyano-6-(2-fluoro-4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrazolo[5,4-b]pyridin-4-yl]phenyl]piperazine-1-carboxylate has a molecular weight of 643.72 g/mol, XLogP of 6.72, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[5-cyano-6-(2-fluoro-4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrazolo[5,4-b]pyridin-4-yl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 67074067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).