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

C26H27F2N5O — CID 118676671

IUPAC3-(2,3-difluorophenyl)-1-[2,2-dimethyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]propan-1-one
SMILESCC1(C)CC(Cn2ccc3nc(-c4cn[nH]c4)ccc32)CN1C(=O)CCc1cccc(F)c1F
InChIInChI=1S/C26H27F2N5O/c1-26(2)12-17(16-33(26)24(34)9-6-18-4-3-5-20(27)25(18)28)15-32-11-10-22-23(32)8-7-21(31-22)19-13-29-30-14-19/h3-5,7-8,10-11,13-14,17H,6,9,12,15-16H2,1-2H3,(H,29,30)
InChIKeySAXBOANWFKIWFL-UHFFFAOYSA-N
MW463.53 g/mol
LogP4.96
Rot. Bonds6

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

3-(2,3-difluorophenyl)-1-[2,2-dimethyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]propan-1-one (PubChem CID 118676671) has the molecular formula C26H27F2N5O and a molecular weight of 463.53 g/mol. Its IUPAC name is 3-(2,3-difluorophenyl)-1-[2,2-dimethyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2,3-difluorophenyl)-1-[2,2-dimethyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]propan-1-one
PubChem CID118676671
Molecular FormulaC26H27F2N5O
Molecular Weight463.53 g/mol
Exact Mass463.22
IUPAC Name3-(2,3-difluorophenyl)-1-[2,2-dimethyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]propan-1-one
SMILESCC1(C)CC(Cn2ccc3nc(-c4cn[nH]c4)ccc32)CN1C(=O)CCc1cccc(F)c1F
InChIInChI=1S/C26H27F2N5O/c1-26(2)12-17(16-33(26)24(34)9-6-18-4-3-5-20(27)25(18)28)15-32-11-10-22-23(32)8-7-21(31-22)19-13-29-30-14-19/h3-5,7-8,10-11,13-14,17H,6,9,12,15-16H2,1-2H3,(H,29,30)
InChIKeySAXBOANWFKIWFL-UHFFFAOYSA-N
XLogP4.96
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(2,3-difluorophenyl)-1-[2,2-dimethyl-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-(2,3-difluorophenyl)-1-[2,2-dimethyl-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-(2,3-difluorophenyl)-1-[2,2-dimethyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]propan-1-one (CID 118676671) is 3-(2,3-difluorophenyl)-1-[2,2-dimethyl-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-(2,3-difluorophenyl)-1-[2,2-dimethyl-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-(2,3-difluorophenyl)-1-[2,2-dimethyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]propan-1-one is CC1(C)CC(Cn2ccc3nc(-c4cn[nH]c4)ccc32)CN1C(=O)CCc1cccc(F)c1F.
What is the InChIKey of 3-(2,3-difluorophenyl)-1-[2,2-dimethyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is SAXBOANWFKIWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N5O/c1-26(2)12-17(16-33(26)24(34)9-6-18-4-3-5-20(27)25(18)28)15-32-11-10-22-23(32)8-7-21(31-22)19-13-29-30-14-19/h3-5,7-8,10-11,13-14,17H,6,9,12,15-16H2,1-2H3,(H,29,30).
What are the key properties of 3-(2,3-difluorophenyl)-1-[2,2-dimethyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]propan-1-one?
3-(2,3-difluorophenyl)-1-[2,2-dimethyl-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 463.53 g/mol, XLogP of 4.96, 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-[2,2-dimethyl-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 118676671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).