[1-[4-[4-(aminomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]carbamic acid

C26H27FN6O3 — CID 135205106

IUPAC[1-[4-[4-(aminomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]carbamic acid
SMILESCOc1ccc(Cn2nc(N3CCC(NC(=O)O)C3)c3c(-c4ccc(CN)c(F)c4)ccnc32)cc1
InChIInChI=1S/C26H27FN6O3/c1-36-20-6-2-16(3-7-20)14-33-24-23(25(31-33)32-11-9-19(15-32)30-26(34)35)21(8-10-29-24)17-4-5-18(13-28)22(27)12-17/h2-8,10,12,19,30H,9,11,13-15,28H2,1H3,(H,34,35)
InChIKeySDMOLQCPCUKSEQ-UHFFFAOYSA-N
MW490.54 g/mol
LogP3.60
Rot. Bonds7

About [1-[4-[4-(aminomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]carbamic acid

[1-[4-[4-(aminomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]carbamic acid (PubChem CID 135205106) has the molecular formula C26H27FN6O3 and a molecular weight of 490.54 g/mol. Its IUPAC name is [1-[4-[4-(aminomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[1-[4-[4-(aminomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]carbamic acid
PubChem CID135205106
Molecular FormulaC26H27FN6O3
Molecular Weight490.54 g/mol
Exact Mass490.21
IUPAC Name[1-[4-[4-(aminomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]carbamic acid
SMILESCOc1ccc(Cn2nc(N3CCC(NC(=O)O)C3)c3c(-c4ccc(CN)c(F)c4)ccnc32)cc1
InChIInChI=1S/C26H27FN6O3/c1-36-20-6-2-16(3-7-20)14-33-24-23(25(31-33)32-11-9-19(15-32)30-26(34)35)21(8-10-29-24)17-4-5-18(13-28)22(27)12-17/h2-8,10,12,19,30H,9,11,13-15,28H2,1H3,(H,34,35)
InChIKeySDMOLQCPCUKSEQ-UHFFFAOYSA-N
XLogP3.60
TPSA118.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[4-(aminomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]carbamic acid?
The IUPAC name of [1-[4-[4-(aminomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]carbamic acid (CID 135205106) is [1-[4-[4-(aminomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for [1-[4-[4-(aminomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [1-[4-[4-(aminomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]carbamic acid is COc1ccc(Cn2nc(N3CCC(NC(=O)O)C3)c3c(-c4ccc(CN)c(F)c4)ccnc32)cc1.
What is the InChIKey of [1-[4-[4-(aminomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]carbamic acid?
The InChIKey is SDMOLQCPCUKSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O3/c1-36-20-6-2-16(3-7-20)14-33-24-23(25(31-33)32-11-9-19(15-32)30-26(34)35)21(8-10-29-24)17-4-5-18(13-28)22(27)12-17/h2-8,10,12,19,30H,9,11,13-15,28H2,1H3,(H,34,35).
What are the key properties of [1-[4-[4-(aminomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]carbamic acid?
[1-[4-[4-(aminomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]carbamic acid has a molecular weight of 490.54 g/mol, XLogP of 3.60, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[4-(aminomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 135205106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).