tert-butyl 5-[2,6-difluoro-4-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]phenyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]pyrazolo[4,3-b]pyridine-1-carboxylate

C38H47F2N7O5 — CID 153409888

IUPACtert-butyl 5-[2,6-difluoro-4-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]phenyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]pyrazolo[4,3-b]pyridine-1-carboxylate
SMILESCC(C)N(Cc1cc(F)c(-c2ccc3c(n2)c(NC(=O)c2ccc(N4CCN(C)CC4)cc2)nn3C(=O)OC(C)(C)C)c(F)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C38H47F2N7O5/c1-23(2)46(35(49)51-37(3,4)5)22-24-20-27(39)31(28(40)21-24)29-14-15-30-32(41-29)33(43-47(30)36(50)52-38(6,7)8)42-34(48)25-10-12-26(13-11-25)45-18-16-44(9)17-19-45/h10-15,20-21,23H,16-19,22H2,1-9H3,(H,42,43,48)
InChIKeySSBINVLFZPLJBL-UHFFFAOYSA-N
MW719.83 g/mol
LogP7.31
Rot. Bonds7

About tert-butyl 5-[2,6-difluoro-4-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]phenyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]pyrazolo[4,3-b]pyridine-1-carboxylate

tert-butyl 5-[2,6-difluoro-4-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]phenyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]pyrazolo[4,3-b]pyridine-1-carboxylate (PubChem CID 153409888) has the molecular formula C38H47F2N7O5 and a molecular weight of 719.83 g/mol. Its IUPAC name is tert-butyl 5-[2,6-difluoro-4-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]phenyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]pyrazolo[4,3-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[2,6-difluoro-4-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]phenyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]pyrazolo[4,3-b]pyridine-1-carboxylate
PubChem CID153409888
Molecular FormulaC38H47F2N7O5
Molecular Weight719.83 g/mol
Exact Mass719.36
IUPAC Nametert-butyl 5-[2,6-difluoro-4-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]phenyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]pyrazolo[4,3-b]pyridine-1-carboxylate
SMILESCC(C)N(Cc1cc(F)c(-c2ccc3c(n2)c(NC(=O)c2ccc(N4CCN(C)CC4)cc2)nn3C(=O)OC(C)(C)C)c(F)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C38H47F2N7O5/c1-23(2)46(35(49)51-37(3,4)5)22-24-20-27(39)31(28(40)21-24)29-14-15-30-32(41-29)33(43-47(30)36(50)52-38(6,7)8)42-34(48)25-10-12-26(13-11-25)45-18-16-44(9)17-19-45/h10-15,20-21,23H,16-19,22H2,1-9H3,(H,42,43,48)
InChIKeySSBINVLFZPLJBL-UHFFFAOYSA-N
XLogP7.31
TPSA122.13 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.83
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 5-[2,6-difluoro-4-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]phenyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]pyrazolo[4,3-b]pyridine-1-carboxylate with MolForge

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Related Compounds

5-O-tert-butyl 1-O-ethyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1,5-dicarboxylate
CID 11237328
tert-butyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-6-(2-phenylmethoxyethoxy)indazole-1-carboxylate
CID 70983295
tert-butyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-6-(2-phenyl-1-pyrrolidin-2-ylethoxy)indazole-1-carboxylate
CID 90005732
1-O-tert-butyl 5-O-methyl 3-[(4-fluorobenzoyl)amino]indazole-1,5-dicarboxylate
CID 122584383
2,2-dimethylpropyl 5-[ethyl-(2-ethylphenyl)carbamoyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate
CID 67202898
ethyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-1-carboxylate
CID 143531790
tert-butyl 6-(2-ethyl-6-fluoroanilino)-3-[[4-(1-methylpiperidin-4-yl)benzoyl]amino]indazole-1-carboxylate
CID 162773530
methyl 1-[4-(4-methylpiperazin-1-yl)benzoyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]thieno[3,2-c]pyrazole-5-carboxylate
CID 68828468
tert-butyl 3-[(4-fluorobenzoyl)amino]-1-(2-methylpropanoyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 141417095
tert-butyl 5-[(3-chloro-5-fluorophenyl)methoxy]-3-[[4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]indazole-1-carboxylate
CID 87229467
methyl 4-[4-[[5-[2,6-difluoro-4-[(propan-2-ylamino)methyl]phenyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]carbamoyl]phenyl]piperazine-1-carboxylate
CID 134328226
tert-butyl formate;4-(4-methylpiperazin-1-yl)-N-(4-phenylmethoxy-1,9-diazatricyclo[4.3.0.02,7]nona-2(7),3,5,8-tetraen-8-yl)benzamide
CID 174701755

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[2,6-difluoro-4-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]phenyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]pyrazolo[4,3-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-[2,6-difluoro-4-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]phenyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]pyrazolo[4,3-b]pyridine-1-carboxylate (CID 153409888) is tert-butyl 5-[2,6-difluoro-4-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]phenyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]pyrazolo[4,3-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[2,6-difluoro-4-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]phenyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]pyrazolo[4,3-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-[2,6-difluoro-4-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]phenyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]pyrazolo[4,3-b]pyridine-1-carboxylate is CC(C)N(Cc1cc(F)c(-c2ccc3c(n2)c(NC(=O)c2ccc(N4CCN(C)CC4)cc2)nn3C(=O)OC(C)(C)C)c(F)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-[2,6-difluoro-4-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]phenyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]pyrazolo[4,3-b]pyridine-1-carboxylate?
The InChIKey is SSBINVLFZPLJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47F2N7O5/c1-23(2)46(35(49)51-37(3,4)5)22-24-20-27(39)31(28(40)21-24)29-14-15-30-32(41-29)33(43-47(30)36(50)52-38(6,7)8)42-34(48)25-10-12-26(13-11-25)45-18-16-44(9)17-19-45/h10-15,20-21,23H,16-19,22H2,1-9H3,(H,42,43,48).
What are the key properties of tert-butyl 5-[2,6-difluoro-4-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]phenyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]pyrazolo[4,3-b]pyridine-1-carboxylate?
tert-butyl 5-[2,6-difluoro-4-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]phenyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]pyrazolo[4,3-b]pyridine-1-carboxylate has a molecular weight of 719.83 g/mol, XLogP of 7.31, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[2,6-difluoro-4-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]phenyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]pyrazolo[4,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 153409888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).