tert-butyl N-[[1-(4-fluorophenyl)-5-[[(1R)-1-phenylethyl]carbamoylamino]pyrazolo[3,4-c]pyridin-7-yl]methyl]-N-(2-methoxyethyl)carbamate

C30H35FN6O4 — CID 130423129

IUPACtert-butyl N-[[1-(4-fluorophenyl)-5-[[(1R)-1-phenylethyl]carbamoylamino]pyrazolo[3,4-c]pyridin-7-yl]methyl]-N-(2-methoxyethyl)carbamate
SMILESCOCCN(Cc1nc(NC(=O)N[C@H](C)c2ccccc2)cc2cnn(-c3ccc(F)cc3)c12)C(=O)OC(C)(C)C
InChIInChI=1S/C30H35FN6O4/c1-20(21-9-7-6-8-10-21)33-28(38)35-26-17-22-18-32-37(24-13-11-23(31)12-14-24)27(22)25(34-26)19-36(15-16-40-5)29(39)41-30(2,3)4/h6-14,17-18,20H,15-16,19H2,1-5H3,(H2,33,34,35,38)/t20-/m1/s1
InChIKeyPOMYEEHOYJYYMU-HXUWFJFHSA-N
MW562.65 g/mol
LogP5.83
Rot. Bonds9

About tert-butyl N-[[1-(4-fluorophenyl)-5-[[(1R)-1-phenylethyl]carbamoylamino]pyrazolo[3,4-c]pyridin-7-yl]methyl]-N-(2-methoxyethyl)carbamate

tert-butyl N-[[1-(4-fluorophenyl)-5-[[(1R)-1-phenylethyl]carbamoylamino]pyrazolo[3,4-c]pyridin-7-yl]methyl]-N-(2-methoxyethyl)carbamate (PubChem CID 130423129) has the molecular formula C30H35FN6O4 and a molecular weight of 562.65 g/mol. Its IUPAC name is tert-butyl N-[[1-(4-fluorophenyl)-5-[[(1R)-1-phenylethyl]carbamoylamino]pyrazolo[3,4-c]pyridin-7-yl]methyl]-N-(2-methoxyethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-(4-fluorophenyl)-5-[[(1R)-1-phenylethyl]carbamoylamino]pyrazolo[3,4-c]pyridin-7-yl]methyl]-N-(2-methoxyethyl)carbamate
PubChem CID130423129
Molecular FormulaC30H35FN6O4
Molecular Weight562.65 g/mol
Exact Mass562.27
IUPAC Nametert-butyl N-[[1-(4-fluorophenyl)-5-[[(1R)-1-phenylethyl]carbamoylamino]pyrazolo[3,4-c]pyridin-7-yl]methyl]-N-(2-methoxyethyl)carbamate
SMILESCOCCN(Cc1nc(NC(=O)N[C@H](C)c2ccccc2)cc2cnn(-c3ccc(F)cc3)c12)C(=O)OC(C)(C)C
InChIInChI=1S/C30H35FN6O4/c1-20(21-9-7-6-8-10-21)33-28(38)35-26-17-22-18-32-37(24-13-11-23(31)12-14-24)27(22)25(34-26)19-36(15-16-40-5)29(39)41-30(2,3)4/h6-14,17-18,20H,15-16,19H2,1-5H3,(H2,33,34,35,38)/t20-/m1/s1
InChIKeyPOMYEEHOYJYYMU-HXUWFJFHSA-N
XLogP5.83
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.65
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[[1-(4-fluorophenyl)-5-[[(1R)-1-phenylethyl]carbamoylamino]pyrazolo[3,4-c]pyridin-7-yl]methyl]-N-(2-methoxyethyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(4-fluorophenyl)-5-[[(1R)-1-phenylethyl]carbamoylamino]pyrazolo[3,4-c]pyridin-7-yl]methylcarbamic acid
CID 130423109
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
1-[1-(cyclopropylmethyl)-7-(hydroxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-3-(1-phenylethyl)urea
CID 146216019
(4S)-1-[1-(4-fluorophenyl)-7-(hydroxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-4-phenylpentan-2-one
CID 160932939
1-[3-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea
CID 122636820
tert-butyl N-ethyl-N-[2-(1-phenylethylamino)ethyl]carbamate
CID 103716862
1-[5-(4-fluoroanilino)-6-(2-hydroxyethoxymethyl)-4-methanimidoyl-2-pyridinyl]-3-[(1R)-1-phenylethyl]urea
CID 145106031
methyl N-[[1-(4-fluorophenyl)-5-[(4S)-2-oxo-4-phenylpentyl]pyrazolo[3,4-c]pyridin-7-yl]methyl]carbamate
CID 161404464
tert-butyl N-[2-(1-phenylethylamino)ethyl]-N-propylcarbamate
CID 107246051
1-[1-(6-methylpyridazin-3-yl)pyrazolo[3,4-c]pyridin-5-yl]-3-(1-phenylethyl)urea
CID 146216000
1-[3,4-bis(hydroxymethyl)-1-tritylpyrazolo[4,3-c]pyridin-6-yl]-3-(1-phenylethyl)urea
CID 118168992

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(4-fluorophenyl)-5-[[(1R)-1-phenylethyl]carbamoylamino]pyrazolo[3,4-c]pyridin-7-yl]methyl]-N-(2-methoxyethyl)carbamate?
The IUPAC name of 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) is tert-butyl N-[[1-(4-fluorophenyl)-5-[[(1R)-1-phenylethyl]carbamoylamino]pyrazolo[3,4-c]pyridin-7-yl]methyl]-N-(2-methoxyethyl)carbamate.
What is the SMILES notation for tert-butyl N-[[1-(4-fluorophenyl)-5-[[(1R)-1-phenylethyl]carbamoylamino]pyrazolo[3,4-c]pyridin-7-yl]methyl]-N-(2-methoxyethyl)carbamate?
The canonical SMILES for tert-butyl N-[[1-(4-fluorophenyl)-5-[[(1R)-1-phenylethyl]carbamoylamino]pyrazolo[3,4-c]pyridin-7-yl]methyl]-N-(2-methoxyethyl)carbamate is COCCN(Cc1nc(NC(=O)N[C@H](C)c2ccccc2)cc2cnn(-c3ccc(F)cc3)c12)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[1-(4-fluorophenyl)-5-[[(1R)-1-phenylethyl]carbamoylamino]pyrazolo[3,4-c]pyridin-7-yl]methyl]-N-(2-methoxyethyl)carbamate?
The InChIKey is POMYEEHOYJYYMU-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H35FN6O4/c1-20(21-9-7-6-8-10-21)33-28(38)35-26-17-22-18-32-37(24-13-11-23(31)12-14-24)27(22)25(34-26)19-36(15-16-40-5)29(39)41-30(2,3)4/h6-14,17-18,20H,15-16,19H2,1-5H3,(H2,33,34,35,38)/t20-/m1/s1.
What are the key properties of tert-butyl N-[[1-(4-fluorophenyl)-5-[[(1R)-1-phenylethyl]carbamoylamino]pyrazolo[3,4-c]pyridin-7-yl]methyl]-N-(2-methoxyethyl)carbamate?
tert-butyl N-[[1-(4-fluorophenyl)-5-[[(1R)-1-phenylethyl]carbamoylamino]pyrazolo[3,4-c]pyridin-7-yl]methyl]-N-(2-methoxyethyl)carbamate has a molecular weight of 562.65 g/mol, XLogP of 5.83, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-(4-fluorophenyl)-5-[[(1R)-1-phenylethyl]carbamoylamino]pyrazolo[3,4-c]pyridin-7-yl]methyl]-N-(2-methoxyethyl)carbamate is sourced from PubChem (CID 130423129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).