2-[7-[(2S,5R)-5-ethyl-4-[(4-fluorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile

C29H29F4N7O — CID 171480491

IUPAC2-[7-[(2S,5R)-5-ethyl-4-[(4-fluorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
SMILESCC[C@@H]1CN(c2cc(=O)n(C)c3cn(CC#N)nc23)[C@@H](C)CN1C(c1ccc(F)cc1)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C29H29F4N7O/c1-4-22-16-39(24-13-26(41)37(3)25-17-38(12-11-34)36-27(24)25)18(2)15-40(22)28(19-5-8-21(30)9-6-19)23-10-7-20(14-35-23)29(31,32)33/h5-10,13-14,17-18,22,28H,4,12,15-16H2,1-3H3/t18-,22+,28?/m0/s1
InChIKeyYUQGIFMXFXYLJM-IIQLLYIFSA-N
MW567.59 g/mol
LogP4.89
Rot. Bonds6

About 2-[7-[(2S,5R)-5-ethyl-4-[(4-fluorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile

2-[7-[(2S,5R)-5-ethyl-4-[(4-fluorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (PubChem CID 171480491) has the molecular formula C29H29F4N7O and a molecular weight of 567.59 g/mol. Its IUPAC name is 2-[7-[(2S,5R)-5-ethyl-4-[(4-fluorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[7-[(2S,5R)-5-ethyl-4-[(4-fluorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
PubChem CID171480491
Molecular FormulaC29H29F4N7O
Molecular Weight567.59 g/mol
Exact Mass567.24
IUPAC Name2-[7-[(2S,5R)-5-ethyl-4-[(4-fluorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
SMILESCC[C@@H]1CN(c2cc(=O)n(C)c3cn(CC#N)nc23)[C@@H](C)CN1C(c1ccc(F)cc1)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C29H29F4N7O/c1-4-22-16-39(24-13-26(41)37(3)25-17-38(12-11-34)36-27(24)25)18(2)15-40(22)28(19-5-8-21(30)9-6-19)23-10-7-20(14-35-23)29(31,32)33/h5-10,13-14,17-18,22,28H,4,12,15-16H2,1-3H3/t18-,22+,28?/m0/s1
InChIKeyYUQGIFMXFXYLJM-IIQLLYIFSA-N
XLogP4.89
TPSA82.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.59
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[7-[(2S,5R)-5-ethyl-4-[(4-fluorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(2S,5R)-5-ethyl-4-[(4-fluorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The IUPAC name of 2-[7-[(2S,5R)-5-ethyl-4-[(4-fluorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (CID 171480491) is 2-[7-[(2S,5R)-5-ethyl-4-[(4-fluorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile.
What is the SMILES notation for 2-[7-[(2S,5R)-5-ethyl-4-[(4-fluorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The canonical SMILES for 2-[7-[(2S,5R)-5-ethyl-4-[(4-fluorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is CC[C@@H]1CN(c2cc(=O)n(C)c3cn(CC#N)nc23)[C@@H](C)CN1C(c1ccc(F)cc1)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 2-[7-[(2S,5R)-5-ethyl-4-[(4-fluorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The InChIKey is YUQGIFMXFXYLJM-IIQLLYIFSA-N. The full InChI is InChI=1S/C29H29F4N7O/c1-4-22-16-39(24-13-26(41)37(3)25-17-38(12-11-34)36-27(24)25)18(2)15-40(22)28(19-5-8-21(30)9-6-19)23-10-7-20(14-35-23)29(31,32)33/h5-10,13-14,17-18,22,28H,4,12,15-16H2,1-3H3/t18-,22+,28?/m0/s1.
What are the key properties of 2-[7-[(2S,5R)-5-ethyl-4-[(4-fluorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
2-[7-[(2S,5R)-5-ethyl-4-[(4-fluorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile has a molecular weight of 567.59 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(2S,5R)-5-ethyl-4-[(4-fluorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is sourced from PubChem (CID 171480491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).