[1-(4-fluorophenyl)-5-[[(1R)-1-phenylethyl]carbamoylamino]pyrazolo[3,4-c]pyridin-7-yl]methylcarbamic acid

C23H21FN6O3 — CID 130423109

IUPAC[1-(4-fluorophenyl)-5-[[(1R)-1-phenylethyl]carbamoylamino]pyrazolo[3,4-c]pyridin-7-yl]methylcarbamic acid
SMILESC[C@@H](NC(=O)Nc1cc2cnn(-c3ccc(F)cc3)c2c(CNC(=O)O)n1)c1ccccc1
InChIInChI=1S/C23H21FN6O3/c1-14(15-5-3-2-4-6-15)27-22(31)29-20-11-16-12-26-30(18-9-7-17(24)8-10-18)21(16)19(28-20)13-25-23(32)33/h2-12,14,25H,13H2,1H3,(H,32,33)(H2,27,28,29,31)/t14-/m1/s1
InChIKeyLAEIEVHNQOEZDL-CQSZACIVSA-N
MW448.46 g/mol
LogP4.21
Rot. Bonds6

About [1-(4-fluorophenyl)-5-[[(1R)-1-phenylethyl]carbamoylamino]pyrazolo[3,4-c]pyridin-7-yl]methylcarbamic acid

[1-(4-fluorophenyl)-5-[[(1R)-1-phenylethyl]carbamoylamino]pyrazolo[3,4-c]pyridin-7-yl]methylcarbamic acid (PubChem CID 130423109) has the molecular formula C23H21FN6O3 and a molecular weight of 448.46 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-5-[[(1R)-1-phenylethyl]carbamoylamino]pyrazolo[3,4-c]pyridin-7-yl]methylcarbamic acid.

Molecular Properties

Compound Name[1-(4-fluorophenyl)-5-[[(1R)-1-phenylethyl]carbamoylamino]pyrazolo[3,4-c]pyridin-7-yl]methylcarbamic acid
PubChem CID130423109
Molecular FormulaC23H21FN6O3
Molecular Weight448.46 g/mol
Exact Mass448.17
IUPAC Name[1-(4-fluorophenyl)-5-[[(1R)-1-phenylethyl]carbamoylamino]pyrazolo[3,4-c]pyridin-7-yl]methylcarbamic acid
SMILESC[C@@H](NC(=O)Nc1cc2cnn(-c3ccc(F)cc3)c2c(CNC(=O)O)n1)c1ccccc1
InChIInChI=1S/C23H21FN6O3/c1-14(15-5-3-2-4-6-15)27-22(31)29-20-11-16-12-26-30(18-9-7-17(24)8-10-18)21(16)19(28-20)13-25-23(32)33/h2-12,14,25H,13H2,1H3,(H,32,33)(H2,27,28,29,31)/t14-/m1/s1
InChIKeyLAEIEVHNQOEZDL-CQSZACIVSA-N
XLogP4.21
TPSA121.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 54.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[[1-(4-fluorophenyl)-5-[[(1R)-1-phenylethyl]carbamoylamino]pyrazolo[3,4-c]pyridin-7-yl]methyl]-N-(2-methoxyethyl)carbamate
CID 130423129
1-[1-(4-fluorophenyl)-7-(2-morpholin-4-ylethoxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(1R)-1-phenylethyl]urea
CID 121416726
1-[1-cyclopentyl-7-(hydroxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-3-(1-phenylethyl)urea
CID 146216002
methyl N-[[1-(4-fluorophenyl)-5-[(4S)-2-oxo-4-phenylpentyl]pyrazolo[3,4-c]pyridin-7-yl]methyl]carbamate
CID 161404464
1-[1-(cyclopropylmethyl)-7-(hydroxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-3-(1-phenylethyl)urea
CID 146216019
1-[1-(6-methylpyridazin-3-yl)pyrazolo[3,4-c]pyridin-5-yl]-3-(1-phenylethyl)urea
CID 146216000
1-[3-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea
CID 122636820
1-(7-methyl-1H-pyrazolo[3,4-c]pyridin-5-yl)-3-[(1R)-1-phenylethyl]urea
CID 145106159
(4S)-1-[1-(4-fluorophenyl)-7-(hydroxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-4-phenylpentan-2-one
CID 160932939
1-(5-fluoro-2-methylphenyl)-3-[(1S)-1-phenylethyl]urea
CID 51944551
1-[(4-fluorophenyl)methyl]-3-(1-phenylethyl)urea
CID 51290878
1-(2,4-difluorophenyl)-3-[(1R)-1-phenylethyl]urea
CID 51579251

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)-5-[[(1R)-1-phenylethyl]carbamoylamino]pyrazolo[3,4-c]pyridin-7-yl]methylcarbamic acid?
The IUPAC name of [1-(4-fluorophenyl)-5-[[(1R)-1-phenylethyl]carbamoylamino]pyrazolo[3,4-c]pyridin-7-yl]methylcarbamic acid (CID 130423109) is [1-(4-fluorophenyl)-5-[[(1R)-1-phenylethyl]carbamoylamino]pyrazolo[3,4-c]pyridin-7-yl]methylcarbamic acid.
What is the SMILES notation for [1-(4-fluorophenyl)-5-[[(1R)-1-phenylethyl]carbamoylamino]pyrazolo[3,4-c]pyridin-7-yl]methylcarbamic acid?
The canonical SMILES for [1-(4-fluorophenyl)-5-[[(1R)-1-phenylethyl]carbamoylamino]pyrazolo[3,4-c]pyridin-7-yl]methylcarbamic acid is C[C@@H](NC(=O)Nc1cc2cnn(-c3ccc(F)cc3)c2c(CNC(=O)O)n1)c1ccccc1.
What is the InChIKey of [1-(4-fluorophenyl)-5-[[(1R)-1-phenylethyl]carbamoylamino]pyrazolo[3,4-c]pyridin-7-yl]methylcarbamic acid?
The InChIKey is LAEIEVHNQOEZDL-CQSZACIVSA-N. The full InChI is InChI=1S/C23H21FN6O3/c1-14(15-5-3-2-4-6-15)27-22(31)29-20-11-16-12-26-30(18-9-7-17(24)8-10-18)21(16)19(28-20)13-25-23(32)33/h2-12,14,25H,13H2,1H3,(H,32,33)(H2,27,28,29,31)/t14-/m1/s1.
What are the key properties of [1-(4-fluorophenyl)-5-[[(1R)-1-phenylethyl]carbamoylamino]pyrazolo[3,4-c]pyridin-7-yl]methylcarbamic acid?
[1-(4-fluorophenyl)-5-[[(1R)-1-phenylethyl]carbamoylamino]pyrazolo[3,4-c]pyridin-7-yl]methylcarbamic acid has a molecular weight of 448.46 g/mol, XLogP of 4.21, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)-5-[[(1R)-1-phenylethyl]carbamoylamino]pyrazolo[3,4-c]pyridin-7-yl]methylcarbamic acid is sourced from PubChem (CID 130423109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).