2-[3-[(4,4-difluoropiperidin-1-yl)methyl]-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;hydrofluoride

C29H33F3N10O — CID 142474223

IUPAC2-[3-[(4,4-difluoropiperidin-1-yl)methyl]-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;hydrofluoride
SMILESF.O=C(Cn1cc(-c2cnc(NC3Cc4ccccc4C3)nc2)c(CN2CCC(F)(F)CC2)n1)N1CCc2n[nH]nc2C1
InChIInChI=1S/C29H32F2N10O.FH/c30-29(31)6-9-39(10-7-29)16-25-23(15-41(37-25)18-27(42)40-8-5-24-26(17-40)36-38-35-24)21-13-32-28(33-14-21)34-22-11-19-3-1-2-4-20(19)12-22;/h1-4,13-15,22H,5-12,16-18H2,(H,32,33,34)(H,35,36,38);1H
InChIKeyQYPVIKDEFQBNBL-UHFFFAOYSA-N
MW594.65 g/mol
LogP3.01
Rot. Bonds7

About 2-[3-[(4,4-difluoropiperidin-1-yl)methyl]-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;hydrofluoride

2-[3-[(4,4-difluoropiperidin-1-yl)methyl]-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;hydrofluoride (PubChem CID 142474223) has the molecular formula C29H33F3N10O and a molecular weight of 594.65 g/mol. Its IUPAC name is 2-[3-[(4,4-difluoropiperidin-1-yl)methyl]-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;hydrofluoride.

Molecular Properties

Compound Name2-[3-[(4,4-difluoropiperidin-1-yl)methyl]-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;hydrofluoride
PubChem CID142474223
Molecular FormulaC29H33F3N10O
Molecular Weight594.65 g/mol
Exact Mass594.28
IUPAC Name2-[3-[(4,4-difluoropiperidin-1-yl)methyl]-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;hydrofluoride
SMILESF.O=C(Cn1cc(-c2cnc(NC3Cc4ccccc4C3)nc2)c(CN2CCC(F)(F)CC2)n1)N1CCc2n[nH]nc2C1
InChIInChI=1S/C29H32F2N10O.FH/c30-29(31)6-9-39(10-7-29)16-25-23(15-41(37-25)18-27(42)40-8-5-24-26(17-40)36-38-35-24)21-13-32-28(33-14-21)34-22-11-19-3-1-2-4-20(19)12-22;/h1-4,13-15,22H,5-12,16-18H2,(H,32,33,34)(H,35,36,38);1H
InChIKeyQYPVIKDEFQBNBL-UHFFFAOYSA-N
XLogP3.01
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.65
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[3-[(4,4-difluoropiperidin-1-yl)methyl]-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;hydrofluoride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4,4-difluoropiperidin-1-yl)methyl]-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;hydrofluoride?
The IUPAC name of 2-[3-[(4,4-difluoropiperidin-1-yl)methyl]-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;hydrofluoride (CID 142474223) is 2-[3-[(4,4-difluoropiperidin-1-yl)methyl]-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;hydrofluoride.
What is the SMILES notation for 2-[3-[(4,4-difluoropiperidin-1-yl)methyl]-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;hydrofluoride?
The canonical SMILES for 2-[3-[(4,4-difluoropiperidin-1-yl)methyl]-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;hydrofluoride is F.O=C(Cn1cc(-c2cnc(NC3Cc4ccccc4C3)nc2)c(CN2CCC(F)(F)CC2)n1)N1CCc2n[nH]nc2C1.
What is the InChIKey of 2-[3-[(4,4-difluoropiperidin-1-yl)methyl]-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;hydrofluoride?
The InChIKey is QYPVIKDEFQBNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N10O.FH/c30-29(31)6-9-39(10-7-29)16-25-23(15-41(37-25)18-27(42)40-8-5-24-26(17-40)36-38-35-24)21-13-32-28(33-14-21)34-22-11-19-3-1-2-4-20(19)12-22;/h1-4,13-15,22H,5-12,16-18H2,(H,32,33,34)(H,35,36,38);1H.
What are the key properties of 2-[3-[(4,4-difluoropiperidin-1-yl)methyl]-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;hydrofluoride?
2-[3-[(4,4-difluoropiperidin-1-yl)methyl]-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;hydrofluoride has a molecular weight of 594.65 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4,4-difluoropiperidin-1-yl)methyl]-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;hydrofluoride is sourced from PubChem (CID 142474223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).