[1-[4-[3-fluoro-4-(methylaminomethyl)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]-methylcarbamic acid

C28H31FN6O3 — CID 135204382

IUPAC[1-[4-[3-fluoro-4-(methylaminomethyl)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]-methylcarbamic acid
SMILESCNCc1ccc(-c2ccnc3c2c(N2CCC(N(C)C(=O)O)C2)nn3Cc2ccc(OC)cc2)cc1F
InChIInChI=1S/C28H31FN6O3/c1-30-15-20-7-6-19(14-24(20)29)23-10-12-31-26-25(23)27(34-13-11-21(17-34)33(2)28(36)37)32-35(26)16-18-4-8-22(38-3)9-5-18/h4-10,12,14,21,30H,11,13,15-17H2,1-3H3,(H,36,37)
InChIKeyKLJKICHNNVEHIP-UHFFFAOYSA-N
MW518.59 g/mol
LogP4.20
Rot. Bonds8

About [1-[4-[3-fluoro-4-(methylaminomethyl)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]-methylcarbamic acid

[1-[4-[3-fluoro-4-(methylaminomethyl)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]-methylcarbamic acid (PubChem CID 135204382) has the molecular formula C28H31FN6O3 and a molecular weight of 518.59 g/mol. Its IUPAC name is [1-[4-[3-fluoro-4-(methylaminomethyl)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[1-[4-[3-fluoro-4-(methylaminomethyl)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]-methylcarbamic acid
PubChem CID135204382
Molecular FormulaC28H31FN6O3
Molecular Weight518.59 g/mol
Exact Mass518.24
IUPAC Name[1-[4-[3-fluoro-4-(methylaminomethyl)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]-methylcarbamic acid
SMILESCNCc1ccc(-c2ccnc3c2c(N2CCC(N(C)C(=O)O)C2)nn3Cc2ccc(OC)cc2)cc1F
InChIInChI=1S/C28H31FN6O3/c1-30-15-20-7-6-19(14-24(20)29)23-10-12-31-26-25(23)27(34-13-11-21(17-34)33(2)28(36)37)32-35(26)16-18-4-8-22(38-3)9-5-18/h4-10,12,14,21,30H,11,13,15-17H2,1-3H3,(H,36,37)
InChIKeyKLJKICHNNVEHIP-UHFFFAOYSA-N
XLogP4.20
TPSA95.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.59
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[3-fluoro-4-(methylaminomethyl)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]-methylcarbamic acid?
The IUPAC name of [1-[4-[3-fluoro-4-(methylaminomethyl)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]-methylcarbamic acid (CID 135204382) is [1-[4-[3-fluoro-4-(methylaminomethyl)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]-methylcarbamic acid.
What is the SMILES notation for [1-[4-[3-fluoro-4-(methylaminomethyl)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]-methylcarbamic acid?
The canonical SMILES for [1-[4-[3-fluoro-4-(methylaminomethyl)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]-methylcarbamic acid is CNCc1ccc(-c2ccnc3c2c(N2CCC(N(C)C(=O)O)C2)nn3Cc2ccc(OC)cc2)cc1F.
What is the InChIKey of [1-[4-[3-fluoro-4-(methylaminomethyl)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]-methylcarbamic acid?
The InChIKey is KLJKICHNNVEHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O3/c1-30-15-20-7-6-19(14-24(20)29)23-10-12-31-26-25(23)27(34-13-11-21(17-34)33(2)28(36)37)32-35(26)16-18-4-8-22(38-3)9-5-18/h4-10,12,14,21,30H,11,13,15-17H2,1-3H3,(H,36,37).
What are the key properties of [1-[4-[3-fluoro-4-(methylaminomethyl)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]-methylcarbamic acid?
[1-[4-[3-fluoro-4-(methylaminomethyl)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]-methylcarbamic acid has a molecular weight of 518.59 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[3-fluoro-4-(methylaminomethyl)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]-methylcarbamic acid is sourced from PubChem (CID 135204382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).