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

C29H31F2N7O3 — CID 134328226

IUPACmethyl 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
SMILESCOC(=O)N1CCN(c2ccc(C(=O)Nc3n[nH]c4cnc(-c5c(F)cc(CNC(C)C)cc5F)cc34)cc2)CC1
InChIInChI=1S/C29H31F2N7O3/c1-17(2)32-15-18-12-22(30)26(23(31)13-18)24-14-21-25(16-33-24)35-36-27(21)34-28(39)19-4-6-20(7-5-19)37-8-10-38(11-9-37)29(40)41-3/h4-7,12-14,16-17,32H,8-11,15H2,1-3H3,(H2,34,35,36,39)
InChIKeyFEBPMABZJLWKHW-UHFFFAOYSA-N
MW563.61 g/mol
LogP4.54
Rot. Bonds7

About 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

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 (PubChem CID 134328226) has the molecular formula C29H31F2N7O3 and a molecular weight of 563.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID134328226
Molecular FormulaC29H31F2N7O3
Molecular Weight563.61 g/mol
Exact Mass563.25
IUPAC Namemethyl 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
SMILESCOC(=O)N1CCN(c2ccc(C(=O)Nc3n[nH]c4cnc(-c5c(F)cc(CNC(C)C)cc5F)cc34)cc2)CC1
InChIInChI=1S/C29H31F2N7O3/c1-17(2)32-15-18-12-22(30)26(23(31)13-18)24-14-21-25(16-33-24)35-36-27(21)34-28(39)19-4-6-20(7-5-19)37-8-10-38(11-9-37)29(40)41-3/h4-7,12-14,16-17,32H,8-11,15H2,1-3H3,(H2,34,35,36,39)
InChIKeyFEBPMABZJLWKHW-UHFFFAOYSA-N
XLogP4.54
TPSA115.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.61
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

ethyl 4-[4-[[5-(1,5-dimethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]carbamoyl]phenyl]piperazine-1-carboxylate
CID 135308449
N-[5-[2,6-difluoro-4-(3-methylbutyl)phenyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-3-methoxybenzamide
CID 148886600
N-[5-(2,6-difluoro-4-propylphenyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1-methylpyrazole-4-carboxamide
CID 153167112
4-fluoro-N-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]benzamide
CID 134328024
4-(4-methylpiperazin-1-yl)-N-(5-phenylmethoxy-1H-indazol-3-yl)benzamide
CID 46244124
N-(3-methylbutyl)-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-indazole-5-carboxamide
CID 122584307
N-(cyclohexylmethyl)-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-indazole-5-carboxamide
CID 122584379
methyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-thieno[3,2-c]pyrazole-5-carboxylate
CID 68825056
N-[(2,4-difluorophenyl)methyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-thieno[3,2-c]pyrazole-5-carboxamide
CID 11846528
4-(4-methylpiperazin-1-yl)-N-[6-(2-phenoxyethoxy)-1H-indazol-3-yl]benzamide
CID 70982216
2-[5-[2,6-difluoro-4-[(3-methoxyazetidin-1-yl)methyl]phenyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 175820211
4-(4-acetylpiperazin-1-yl)-N-[6-(2-fluoroanilino)-1H-pyrazolo[5,4-b]pyridin-3-yl]benzamide
CID 155208906

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)N1CCN(c2ccc(C(=O)Nc3n[nH]c4cnc(-c5c(F)cc(CNC(C)C)cc5F)cc34)cc2)CC1.
What is the InChIKey of 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?
The InChIKey is FEBPMABZJLWKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N7O3/c1-17(2)32-15-18-12-22(30)26(23(31)13-18)24-14-21-25(16-33-24)35-36-27(21)34-28(39)19-4-6-20(7-5-19)37-8-10-38(11-9-37)29(40)41-3/h4-7,12-14,16-17,32H,8-11,15H2,1-3H3,(H2,34,35,36,39).
What are the key properties of 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?
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 has a molecular weight of 563.61 g/mol, XLogP of 4.54, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134328226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).