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

C23H22FN5O — CID 118676641

IUPAC(3-fluorophenyl)-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]methanone
SMILESO=C(c1cccc(F)c1)N1CCC(Cn2ccc3nc(-c4cn[nH]c4)ccc32)CC1
InChIInChI=1S/C23H22FN5O/c24-19-3-1-2-17(12-19)23(30)28-9-6-16(7-10-28)15-29-11-8-21-22(29)5-4-20(27-21)18-13-25-26-14-18/h1-5,8,11-14,16H,6-7,9-10,15H2,(H,25,26)
InChIKeyBZMXLTICLLLTTI-UHFFFAOYSA-N
MW403.46 g/mol
LogP4.12
Rot. Bonds4

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

(3-fluorophenyl)-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]methanone (PubChem CID 118676641) has the molecular formula C23H22FN5O and a molecular weight of 403.46 g/mol. Its IUPAC name is (3-fluorophenyl)-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-fluorophenyl)-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]methanone
PubChem CID118676641
Molecular FormulaC23H22FN5O
Molecular Weight403.46 g/mol
Exact Mass403.18
IUPAC Name(3-fluorophenyl)-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]methanone
SMILESO=C(c1cccc(F)c1)N1CCC(Cn2ccc3nc(-c4cn[nH]c4)ccc32)CC1
InChIInChI=1S/C23H22FN5O/c24-19-3-1-2-17(12-19)23(30)28-9-6-16(7-10-28)15-29-11-8-21-22(29)5-4-20(27-21)18-13-25-26-14-18/h1-5,8,11-14,16H,6-7,9-10,15H2,(H,25,26)
InChIKeyBZMXLTICLLLTTI-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]methanone?
The IUPAC name of (3-fluorophenyl)-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]methanone (CID 118676641) is (3-fluorophenyl)-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (3-fluorophenyl)-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]methanone?
The canonical SMILES for (3-fluorophenyl)-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]methanone is O=C(c1cccc(F)c1)N1CCC(Cn2ccc3nc(-c4cn[nH]c4)ccc32)CC1.
What is the InChIKey of (3-fluorophenyl)-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]methanone?
The InChIKey is BZMXLTICLLLTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O/c24-19-3-1-2-17(12-19)23(30)28-9-6-16(7-10-28)15-29-11-8-21-22(29)5-4-20(27-21)18-13-25-26-14-18/h1-5,8,11-14,16H,6-7,9-10,15H2,(H,25,26).
What are the key properties of (3-fluorophenyl)-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]methanone?
(3-fluorophenyl)-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-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 (3-fluorophenyl)-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 118676641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).