3-(4-fluoro-3-methylphenyl)-1-[(2R,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]propan-1-one

C26H28FN5O — CID 118676664

IUPAC3-(4-fluoro-3-methylphenyl)-1-[(2R,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]propan-1-one
SMILESCc1cc(CCC(=O)N2C[C@@H](Cn3ccc4nc(-c5cn[nH]c5)ccc43)C[C@H]2C)ccc1F
InChIInChI=1S/C26H28FN5O/c1-17-11-19(3-5-22(17)27)4-8-26(33)32-16-20(12-18(32)2)15-31-10-9-24-25(31)7-6-23(30-24)21-13-28-29-14-21/h3,5-7,9-11,13-14,18,20H,4,8,12,15-16H2,1-2H3,(H,28,29)/t18-,20-/m1/s1
InChIKeyMRMGUZWKBGMKIM-UYAOXDASSA-N
MW445.54 g/mol
LogP4.74
Rot. Bonds6

About 3-(4-fluoro-3-methylphenyl)-1-[(2R,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]propan-1-one

3-(4-fluoro-3-methylphenyl)-1-[(2R,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]propan-1-one (PubChem CID 118676664) has the molecular formula C26H28FN5O and a molecular weight of 445.54 g/mol. Its IUPAC name is 3-(4-fluoro-3-methylphenyl)-1-[(2R,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-fluoro-3-methylphenyl)-1-[(2R,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]propan-1-one
PubChem CID118676664
Molecular FormulaC26H28FN5O
Molecular Weight445.54 g/mol
Exact Mass445.23
IUPAC Name3-(4-fluoro-3-methylphenyl)-1-[(2R,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]propan-1-one
SMILESCc1cc(CCC(=O)N2C[C@@H](Cn3ccc4nc(-c5cn[nH]c5)ccc43)C[C@H]2C)ccc1F
InChIInChI=1S/C26H28FN5O/c1-17-11-19(3-5-22(17)27)4-8-26(33)32-16-20(12-18(32)2)15-31-10-9-24-25(31)7-6-23(30-24)21-13-28-29-14-21/h3,5-7,9-11,13-14,18,20H,4,8,12,15-16H2,1-2H3,(H,28,29)/t18-,20-/m1/s1
InChIKeyMRMGUZWKBGMKIM-UYAOXDASSA-N
XLogP4.74
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(4-fluoro-3-methylphenyl)-1-[(2R,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]propan-1-one 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 3-(4-fluoro-3-methylphenyl)-1-[(2R,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(4-fluoro-3-methylphenyl)-1-[(2R,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]propan-1-one (CID 118676664) is 3-(4-fluoro-3-methylphenyl)-1-[(2R,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-fluoro-3-methylphenyl)-1-[(2R,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-fluoro-3-methylphenyl)-1-[(2R,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]propan-1-one is Cc1cc(CCC(=O)N2C[C@@H](Cn3ccc4nc(-c5cn[nH]c5)ccc43)C[C@H]2C)ccc1F.
What is the InChIKey of 3-(4-fluoro-3-methylphenyl)-1-[(2R,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is MRMGUZWKBGMKIM-UYAOXDASSA-N. The full InChI is InChI=1S/C26H28FN5O/c1-17-11-19(3-5-22(17)27)4-8-26(33)32-16-20(12-18(32)2)15-31-10-9-24-25(31)7-6-23(30-24)21-13-28-29-14-21/h3,5-7,9-11,13-14,18,20H,4,8,12,15-16H2,1-2H3,(H,28,29)/t18-,20-/m1/s1.
What are the key properties of 3-(4-fluoro-3-methylphenyl)-1-[(2R,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]propan-1-one?
3-(4-fluoro-3-methylphenyl)-1-[(2R,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 445.54 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-3-methylphenyl)-1-[(2R,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 118676664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).