7-[(2S,5R)-4-[1-[2-(2,2-difluoroethyl)pyrazol-3-yl]ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-7aH-pyrazolo[4,3-b]pyridin-5-one

C22H31F2N7O — CID 172637045

IUPAC7-[(2S,5R)-4-[1-[2-(2,2-difluoroethyl)pyrazol-3-yl]ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-7aH-pyrazolo[4,3-b]pyridin-5-one
SMILESCC[C@H]1CN(C(C)c2ccnn2CC(F)F)[C@H](CC)CN1C1=CC(=O)N(C)C2=CN=NC21
InChIInChI=1S/C22H31F2N7O/c1-5-15-12-30(18-9-21(32)28(4)19-10-25-27-22(18)19)16(6-2)11-29(15)14(3)17-7-8-26-31(17)13-20(23)24/h7-10,14-16,20,22H,5-6,11-13H2,1-4H3/t14?,15-,16+,22?/m1/s1
InChIKeyVVYNEYDAAOEJPQ-XXUFKVEXSA-N
MW447.53 g/mol
LogP3.42
Rot. Bonds7

About 7-[(2S,5R)-4-[1-[2-(2,2-difluoroethyl)pyrazol-3-yl]ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-7aH-pyrazolo[4,3-b]pyridin-5-one

7-[(2S,5R)-4-[1-[2-(2,2-difluoroethyl)pyrazol-3-yl]ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-7aH-pyrazolo[4,3-b]pyridin-5-one (PubChem CID 172637045) has the molecular formula C22H31F2N7O and a molecular weight of 447.53 g/mol. Its IUPAC name is 7-[(2S,5R)-4-[1-[2-(2,2-difluoroethyl)pyrazol-3-yl]ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-7aH-pyrazolo[4,3-b]pyridin-5-one.

Molecular Properties

Compound Name7-[(2S,5R)-4-[1-[2-(2,2-difluoroethyl)pyrazol-3-yl]ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-7aH-pyrazolo[4,3-b]pyridin-5-one
PubChem CID172637045
Molecular FormulaC22H31F2N7O
Molecular Weight447.53 g/mol
Exact Mass447.26
IUPAC Name7-[(2S,5R)-4-[1-[2-(2,2-difluoroethyl)pyrazol-3-yl]ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-7aH-pyrazolo[4,3-b]pyridin-5-one
SMILESCC[C@H]1CN(C(C)c2ccnn2CC(F)F)[C@H](CC)CN1C1=CC(=O)N(C)C2=CN=NC21
InChIInChI=1S/C22H31F2N7O/c1-5-15-12-30(18-9-21(32)28(4)19-10-25-27-22(18)19)16(6-2)11-29(15)14(3)17-7-8-26-31(17)13-20(23)24/h7-10,14-16,20,22H,5-6,11-13H2,1-4H3/t14?,15-,16+,22?/m1/s1
InChIKeyVVYNEYDAAOEJPQ-XXUFKVEXSA-N
XLogP3.42
TPSA69.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-[(2S,5R)-4-[1-[2-(2,2-difluoroethyl)pyrazol-3-yl]ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-7aH-pyrazolo[4,3-b]pyridin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(2S,5R)-4-[1-[2-(2,2-difluoroethyl)pyrazol-3-yl]ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-7aH-pyrazolo[4,3-b]pyridin-5-one?
The IUPAC name of 7-[(2S,5R)-4-[1-[2-(2,2-difluoroethyl)pyrazol-3-yl]ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-7aH-pyrazolo[4,3-b]pyridin-5-one (CID 172637045) is 7-[(2S,5R)-4-[1-[2-(2,2-difluoroethyl)pyrazol-3-yl]ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-7aH-pyrazolo[4,3-b]pyridin-5-one.
What is the SMILES notation for 7-[(2S,5R)-4-[1-[2-(2,2-difluoroethyl)pyrazol-3-yl]ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-7aH-pyrazolo[4,3-b]pyridin-5-one?
The canonical SMILES for 7-[(2S,5R)-4-[1-[2-(2,2-difluoroethyl)pyrazol-3-yl]ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-7aH-pyrazolo[4,3-b]pyridin-5-one is CC[C@H]1CN(C(C)c2ccnn2CC(F)F)[C@H](CC)CN1C1=CC(=O)N(C)C2=CN=NC21.
What is the InChIKey of 7-[(2S,5R)-4-[1-[2-(2,2-difluoroethyl)pyrazol-3-yl]ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-7aH-pyrazolo[4,3-b]pyridin-5-one?
The InChIKey is VVYNEYDAAOEJPQ-XXUFKVEXSA-N. The full InChI is InChI=1S/C22H31F2N7O/c1-5-15-12-30(18-9-21(32)28(4)19-10-25-27-22(18)19)16(6-2)11-29(15)14(3)17-7-8-26-31(17)13-20(23)24/h7-10,14-16,20,22H,5-6,11-13H2,1-4H3/t14?,15-,16+,22?/m1/s1.
What are the key properties of 7-[(2S,5R)-4-[1-[2-(2,2-difluoroethyl)pyrazol-3-yl]ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-7aH-pyrazolo[4,3-b]pyridin-5-one?
7-[(2S,5R)-4-[1-[2-(2,2-difluoroethyl)pyrazol-3-yl]ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-7aH-pyrazolo[4,3-b]pyridin-5-one has a molecular weight of 447.53 g/mol, XLogP of 3.42, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S,5R)-4-[1-[2-(2,2-difluoroethyl)pyrazol-3-yl]ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-7aH-pyrazolo[4,3-b]pyridin-5-one is sourced from PubChem (CID 172637045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).