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

C25H26FN5O — CID 118676605

IUPAC3-(3-fluorophenyl)-1-[(2R,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]propan-1-one
SMILESC[C@@H]1C[C@@H](Cn2ccc3nc(-c4cn[nH]c4)ccc32)CN1C(=O)CCc1cccc(F)c1
InChIInChI=1S/C25H26FN5O/c1-17-11-19(16-31(17)25(32)8-5-18-3-2-4-21(26)12-18)15-30-10-9-23-24(30)7-6-22(29-23)20-13-27-28-14-20/h2-4,6-7,9-10,12-14,17,19H,5,8,11,15-16H2,1H3,(H,27,28)/t17-,19+/m1/s1
InChIKeyOUKAESBQHVHMEY-MJGOQNOKSA-N
MW431.52 g/mol
LogP4.44
Rot. Bonds6

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

3-(3-fluorophenyl)-1-[(2R,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]propan-1-one (PubChem CID 118676605) has the molecular formula C25H26FN5O and a molecular weight of 431.52 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-1-[(2R,4S)-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-(3-fluorophenyl)-1-[(2R,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]propan-1-one
PubChem CID118676605
Molecular FormulaC25H26FN5O
Molecular Weight431.52 g/mol
Exact Mass431.21
IUPAC Name3-(3-fluorophenyl)-1-[(2R,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]propan-1-one
SMILESC[C@@H]1C[C@@H](Cn2ccc3nc(-c4cn[nH]c4)ccc32)CN1C(=O)CCc1cccc(F)c1
InChIInChI=1S/C25H26FN5O/c1-17-11-19(16-31(17)25(32)8-5-18-3-2-4-21(26)12-18)15-30-10-9-23-24(30)7-6-22(29-23)20-13-27-28-14-20/h2-4,6-7,9-10,12-14,17,19H,5,8,11,15-16H2,1H3,(H,27,28)/t17-,19+/m1/s1
InChIKeyOUKAESBQHVHMEY-MJGOQNOKSA-N
XLogP4.44
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(3-fluorophenyl)-1-[(2R,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-1-[(2R,4S)-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-(3-fluorophenyl)-1-[(2R,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]propan-1-one (CID 118676605) is 3-(3-fluorophenyl)-1-[(2R,4S)-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-(3-fluorophenyl)-1-[(2R,4S)-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-(3-fluorophenyl)-1-[(2R,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]propan-1-one is C[C@@H]1C[C@@H](Cn2ccc3nc(-c4cn[nH]c4)ccc32)CN1C(=O)CCc1cccc(F)c1.
What is the InChIKey of 3-(3-fluorophenyl)-1-[(2R,4S)-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 OUKAESBQHVHMEY-MJGOQNOKSA-N. The full InChI is InChI=1S/C25H26FN5O/c1-17-11-19(16-31(17)25(32)8-5-18-3-2-4-21(26)12-18)15-30-10-9-23-24(30)7-6-22(29-23)20-13-27-28-14-20/h2-4,6-7,9-10,12-14,17,19H,5,8,11,15-16H2,1H3,(H,27,28)/t17-,19+/m1/s1.
What are the key properties of 3-(3-fluorophenyl)-1-[(2R,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]propan-1-one?
3-(3-fluorophenyl)-1-[(2R,4S)-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 431.52 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-1-[(2R,4S)-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 118676605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).