2-[7-[(2S,5R)-2,5-diethyl-4-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile

C25H30F3N7O — CID 172636942

IUPAC2-[7-[(2S,5R)-2,5-diethyl-4-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
SMILESCC[C@H]1CN([C@H](C)c2ccc(C(F)(F)F)nc2)[C@H](CC)CN1c1cc(=O)n(C)c2cn(CC#N)nc12
InChIInChI=1S/C25H30F3N7O/c1-5-18-14-35(20-11-23(36)32(4)21-15-33(10-9-29)31-24(20)21)19(6-2)13-34(18)16(3)17-7-8-22(30-12-17)25(26,27)28/h7-8,11-12,15-16,18-19H,5-6,10,13-14H2,1-4H3/t16-,18-,19+/m1/s1
InChIKeyLJKQFHHAFNBSQP-QRQLOZEOSA-N
MW501.56 g/mol
LogP4.11
Rot. Bonds6

About 2-[7-[(2S,5R)-2,5-diethyl-4-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile

2-[7-[(2S,5R)-2,5-diethyl-4-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (PubChem CID 172636942) has the molecular formula C25H30F3N7O and a molecular weight of 501.56 g/mol. Its IUPAC name is 2-[7-[(2S,5R)-2,5-diethyl-4-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[7-[(2S,5R)-2,5-diethyl-4-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
PubChem CID172636942
Molecular FormulaC25H30F3N7O
Molecular Weight501.56 g/mol
Exact Mass501.25
IUPAC Name2-[7-[(2S,5R)-2,5-diethyl-4-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
SMILESCC[C@H]1CN([C@H](C)c2ccc(C(F)(F)F)nc2)[C@H](CC)CN1c1cc(=O)n(C)c2cn(CC#N)nc12
InChIInChI=1S/C25H30F3N7O/c1-5-18-14-35(20-11-23(36)32(4)21-15-33(10-9-29)31-24(20)21)19(6-2)13-34(18)16(3)17-7-8-22(30-12-17)25(26,27)28/h7-8,11-12,15-16,18-19H,5-6,10,13-14H2,1-4H3/t16-,18-,19+/m1/s1
InChIKeyLJKQFHHAFNBSQP-QRQLOZEOSA-N
XLogP4.11
TPSA82.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.56
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[7-[(2S,5R)-2,5-diethyl-4-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[(2S,5R)-2,5-diethyl-4-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The IUPAC name of 2-[7-[(2S,5R)-2,5-diethyl-4-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (CID 172636942) is 2-[7-[(2S,5R)-2,5-diethyl-4-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile.
What is the SMILES notation for 2-[7-[(2S,5R)-2,5-diethyl-4-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The canonical SMILES for 2-[7-[(2S,5R)-2,5-diethyl-4-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is CC[C@H]1CN([C@H](C)c2ccc(C(F)(F)F)nc2)[C@H](CC)CN1c1cc(=O)n(C)c2cn(CC#N)nc12.
What is the InChIKey of 2-[7-[(2S,5R)-2,5-diethyl-4-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The InChIKey is LJKQFHHAFNBSQP-QRQLOZEOSA-N. The full InChI is InChI=1S/C25H30F3N7O/c1-5-18-14-35(20-11-23(36)32(4)21-15-33(10-9-29)31-24(20)21)19(6-2)13-34(18)16(3)17-7-8-22(30-12-17)25(26,27)28/h7-8,11-12,15-16,18-19H,5-6,10,13-14H2,1-4H3/t16-,18-,19+/m1/s1.
What are the key properties of 2-[7-[(2S,5R)-2,5-diethyl-4-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
2-[7-[(2S,5R)-2,5-diethyl-4-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile has a molecular weight of 501.56 g/mol, XLogP of 4.11, 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)-2,5-diethyl-4-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is sourced from PubChem (CID 172636942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).