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

C23H21F2N5O — CID 118676688

IUPAC(2,3-difluorophenyl)-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]methanone
SMILESO=C(c1cccc(F)c1F)N1CCC(Cn2ccc3nc(-c4cn[nH]c4)ccc32)CC1
InChIInChI=1S/C23H21F2N5O/c24-18-3-1-2-17(22(18)25)23(31)29-9-6-15(7-10-29)14-30-11-8-20-21(30)5-4-19(28-20)16-12-26-27-13-16/h1-5,8,11-13,15H,6-7,9-10,14H2,(H,26,27)
InChIKeyQCDUQPQDUQLJMZ-UHFFFAOYSA-N
MW421.45 g/mol
LogP4.26
Rot. Bonds4

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

(2,3-difluorophenyl)-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]methanone (PubChem CID 118676688) has the molecular formula C23H21F2N5O and a molecular weight of 421.45 g/mol. Its IUPAC name is (2,3-difluorophenyl)-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2,3-difluorophenyl)-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]methanone
PubChem CID118676688
Molecular FormulaC23H21F2N5O
Molecular Weight421.45 g/mol
Exact Mass421.17
IUPAC Name(2,3-difluorophenyl)-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]methanone
SMILESO=C(c1cccc(F)c1F)N1CCC(Cn2ccc3nc(-c4cn[nH]c4)ccc32)CC1
InChIInChI=1S/C23H21F2N5O/c24-18-3-1-2-17(22(18)25)23(31)29-9-6-15(7-10-29)14-30-11-8-20-21(30)5-4-19(28-20)16-12-26-27-13-16/h1-5,8,11-13,15H,6-7,9-10,14H2,(H,26,27)
InChIKeyQCDUQPQDUQLJMZ-UHFFFAOYSA-N
XLogP4.26
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2,3-difluorophenyl)-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]methanone?
The IUPAC name of (2,3-difluorophenyl)-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]methanone (CID 118676688) is (2,3-difluorophenyl)-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (2,3-difluorophenyl)-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]methanone?
The canonical SMILES for (2,3-difluorophenyl)-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]methanone is O=C(c1cccc(F)c1F)N1CCC(Cn2ccc3nc(-c4cn[nH]c4)ccc32)CC1.
What is the InChIKey of (2,3-difluorophenyl)-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]methanone?
The InChIKey is QCDUQPQDUQLJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N5O/c24-18-3-1-2-17(22(18)25)23(31)29-9-6-15(7-10-29)14-30-11-8-20-21(30)5-4-19(28-20)16-12-26-27-13-16/h1-5,8,11-13,15H,6-7,9-10,14H2,(H,26,27).
What are the key properties of (2,3-difluorophenyl)-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]methanone?
(2,3-difluorophenyl)-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]methanone has a molecular weight of 421.45 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-difluorophenyl)-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 118676688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).