N-[[6-(1,3-benzodioxol-5-yl)-2-(cyclopentylamino)pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

C28H30FN5O5S — CID 77451411

IUPACN-[[6-(1,3-benzodioxol-5-yl)-2-(cyclopentylamino)pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(-c2ccc3c(c2)OCO3)nc(NC2CCCC2)n1)C1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C28H30FN5O5S/c29-19-8-10-22(11-9-19)40(36,37)34-13-3-6-24(34)27(35)30-16-21-15-23(18-7-12-25-26(14-18)39-17-38-25)33-28(32-21)31-20-4-1-2-5-20/h7-12,14-15,20,24H,1-6,13,16-17H2,(H,30,35)(H,31,32,33)
InChIKeyMVCBDJWPYIKJDL-UHFFFAOYSA-N
MW567.64 g/mol
LogP3.84
Rot. Bonds8

About N-[[6-(1,3-benzodioxol-5-yl)-2-(cyclopentylamino)pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

N-[[6-(1,3-benzodioxol-5-yl)-2-(cyclopentylamino)pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 77451411) has the molecular formula C28H30FN5O5S and a molecular weight of 567.64 g/mol. Its IUPAC name is N-[[6-(1,3-benzodioxol-5-yl)-2-(cyclopentylamino)pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[6-(1,3-benzodioxol-5-yl)-2-(cyclopentylamino)pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID77451411
Molecular FormulaC28H30FN5O5S
Molecular Weight567.64 g/mol
Exact Mass567.20
IUPAC NameN-[[6-(1,3-benzodioxol-5-yl)-2-(cyclopentylamino)pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(-c2ccc3c(c2)OCO3)nc(NC2CCCC2)n1)C1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C28H30FN5O5S/c29-19-8-10-22(11-9-19)40(36,37)34-13-3-6-24(34)27(35)30-16-21-15-23(18-7-12-25-26(14-18)39-17-38-25)33-28(32-21)31-20-4-1-2-5-20/h7-12,14-15,20,24H,1-6,13,16-17H2,(H,30,35)(H,31,32,33)
InChIKeyMVCBDJWPYIKJDL-UHFFFAOYSA-N
XLogP3.84
TPSA122.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.64
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[[6-(1,3-benzodioxol-5-yl)-2-(cyclopentylamino)pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[6-(1,3-benzodioxol-5-yl)-2-(cyclopentylamino)pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-[[6-(1,3-benzodioxol-5-yl)-2-(cyclopentylamino)pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 77451411) is N-[[6-(1,3-benzodioxol-5-yl)-2-(cyclopentylamino)pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[[6-(1,3-benzodioxol-5-yl)-2-(cyclopentylamino)pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[[6-(1,3-benzodioxol-5-yl)-2-(cyclopentylamino)pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is O=C(NCc1cc(-c2ccc3c(c2)OCO3)nc(NC2CCCC2)n1)C1CCCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[[6-(1,3-benzodioxol-5-yl)-2-(cyclopentylamino)pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is MVCBDJWPYIKJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O5S/c29-19-8-10-22(11-9-19)40(36,37)34-13-3-6-24(34)27(35)30-16-21-15-23(18-7-12-25-26(14-18)39-17-38-25)33-28(32-21)31-20-4-1-2-5-20/h7-12,14-15,20,24H,1-6,13,16-17H2,(H,30,35)(H,31,32,33).
What are the key properties of N-[[6-(1,3-benzodioxol-5-yl)-2-(cyclopentylamino)pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
N-[[6-(1,3-benzodioxol-5-yl)-2-(cyclopentylamino)pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 567.64 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(1,3-benzodioxol-5-yl)-2-(cyclopentylamino)pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 77451411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).