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

C23H22FN5O — CID 118676691

IUPAC(2-fluorophenyl)-[(2R,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]methanone
SMILESC[C@@H]1C[C@@H](Cn2ccc3nc(-c4cn[nH]c4)ccc32)CN1C(=O)c1ccccc1F
InChIInChI=1S/C23H22FN5O/c1-15-10-16(14-29(15)23(30)18-4-2-3-5-19(18)24)13-28-9-8-21-22(28)7-6-20(27-21)17-11-25-26-12-17/h2-9,11-12,15-16H,10,13-14H2,1H3,(H,25,26)/t15-,16+/m1/s1
InChIKeyDIIIPJXHXYVBSI-CVEARBPZSA-N
MW403.46 g/mol
LogP4.12
Rot. Bonds4

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

(2-fluorophenyl)-[(2R,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]methanone (PubChem CID 118676691) has the molecular formula C23H22FN5O and a molecular weight of 403.46 g/mol. Its IUPAC name is (2-fluorophenyl)-[(2R,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-fluorophenyl)-[(2R,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]methanone
PubChem CID118676691
Molecular FormulaC23H22FN5O
Molecular Weight403.46 g/mol
Exact Mass403.18
IUPAC Name(2-fluorophenyl)-[(2R,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]methanone
SMILESC[C@@H]1C[C@@H](Cn2ccc3nc(-c4cn[nH]c4)ccc32)CN1C(=O)c1ccccc1F
InChIInChI=1S/C23H22FN5O/c1-15-10-16(14-29(15)23(30)18-4-2-3-5-19(18)24)13-28-9-8-21-22(28)7-6-20(27-21)17-11-25-26-12-17/h2-9,11-12,15-16H,10,13-14H2,1H3,(H,25,26)/t15-,16+/m1/s1
InChIKeyDIIIPJXHXYVBSI-CVEARBPZSA-N
XLogP4.12
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)-[(2R,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (2-fluorophenyl)-[(2R,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]methanone (CID 118676691) is (2-fluorophenyl)-[(2R,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-fluorophenyl)-[(2R,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (2-fluorophenyl)-[(2R,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]methanone is C[C@@H]1C[C@@H](Cn2ccc3nc(-c4cn[nH]c4)ccc32)CN1C(=O)c1ccccc1F.
What is the InChIKey of (2-fluorophenyl)-[(2R,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]methanone?
The InChIKey is DIIIPJXHXYVBSI-CVEARBPZSA-N. The full InChI is InChI=1S/C23H22FN5O/c1-15-10-16(14-29(15)23(30)18-4-2-3-5-19(18)24)13-28-9-8-21-22(28)7-6-20(27-21)17-11-25-26-12-17/h2-9,11-12,15-16H,10,13-14H2,1H3,(H,25,26)/t15-,16+/m1/s1.
What are the key properties of (2-fluorophenyl)-[(2R,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]methanone?
(2-fluorophenyl)-[(2R,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]methanone has a molecular weight of 403.46 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)-[(2R,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 118676691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).