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

C25H25F2N5O — CID 118676621

IUPAC3-(2,3-difluorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]propan-1-one
SMILESO=C(CCc1cccc(F)c1F)N1CCC(Cn2ccc3nc(-c4cn[nH]c4)ccc32)CC1
InChIInChI=1S/C25H25F2N5O/c26-20-3-1-2-18(25(20)27)4-7-24(33)31-11-8-17(9-12-31)16-32-13-10-22-23(32)6-5-21(30-22)19-14-28-29-15-19/h1-3,5-6,10,13-15,17H,4,7-9,11-12,16H2,(H,28,29)
InChIKeyPDTNHBBKZSMPKH-UHFFFAOYSA-N
MW449.51 g/mol
LogP4.58
Rot. Bonds6

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

3-(2,3-difluorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]propan-1-one (PubChem CID 118676621) has the molecular formula C25H25F2N5O and a molecular weight of 449.51 g/mol. Its IUPAC name is 3-(2,3-difluorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2,3-difluorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]propan-1-one
PubChem CID118676621
Molecular FormulaC25H25F2N5O
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Name3-(2,3-difluorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]propan-1-one
SMILESO=C(CCc1cccc(F)c1F)N1CCC(Cn2ccc3nc(-c4cn[nH]c4)ccc32)CC1
InChIInChI=1S/C25H25F2N5O/c26-20-3-1-2-18(25(20)27)4-7-24(33)31-11-8-17(9-12-31)16-32-13-10-22-23(32)6-5-21(30-22)19-14-28-29-15-19/h1-3,5-6,10,13-15,17H,4,7-9,11-12,16H2,(H,28,29)
InChIKeyPDTNHBBKZSMPKH-UHFFFAOYSA-N
XLogP4.58
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(2,3-difluorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-difluorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(2,3-difluorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]propan-1-one (CID 118676621) is 3-(2,3-difluorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2,3-difluorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(2,3-difluorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]propan-1-one is O=C(CCc1cccc(F)c1F)N1CCC(Cn2ccc3nc(-c4cn[nH]c4)ccc32)CC1.
What is the InChIKey of 3-(2,3-difluorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]propan-1-one?
The InChIKey is PDTNHBBKZSMPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N5O/c26-20-3-1-2-18(25(20)27)4-7-24(33)31-11-8-17(9-12-31)16-32-13-10-22-23(32)6-5-21(30-22)19-14-28-29-15-19/h1-3,5-6,10,13-15,17H,4,7-9,11-12,16H2,(H,28,29).
What are the key properties of 3-(2,3-difluorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]propan-1-one?
3-(2,3-difluorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]propan-1-one has a molecular weight of 449.51 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-difluorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 118676621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).