2-[7-[(2S,5R)-4-[1-(4,4-difluoro-2,3-dihydrochromen-6-yl)ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile

C26H30F2N6O2 — CID 171480331

IUPAC2-[7-[(2S,5R)-4-[1-(4,4-difluoro-2,3-dihydrochromen-6-yl)ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
SMILESCC(c1ccc2c(c1)C(F)(F)CCO2)N1C[C@H](C)N(c2cc(=O)n(C)c3cn(CC#N)nc23)C[C@H]1C
InChIInChI=1S/C26H30F2N6O2/c1-16-14-34(21-12-24(35)31(4)22-15-32(9-8-29)30-25(21)22)17(2)13-33(16)18(3)19-5-6-23-20(11-19)26(27,28)7-10-36-23/h5-6,11-12,15-18H,7,9-10,13-14H2,1-4H3/t16-,17+,18?/m1/s1
InChIKeySKCJECOQCPBSQU-DVKDBIPTSA-N
MW496.56 g/mol
LogP3.79
Rot. Bonds4

About 2-[7-[(2S,5R)-4-[1-(4,4-difluoro-2,3-dihydrochromen-6-yl)ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile

2-[7-[(2S,5R)-4-[1-(4,4-difluoro-2,3-dihydrochromen-6-yl)ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (PubChem CID 171480331) has the molecular formula C26H30F2N6O2 and a molecular weight of 496.56 g/mol. Its IUPAC name is 2-[7-[(2S,5R)-4-[1-(4,4-difluoro-2,3-dihydrochromen-6-yl)ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[7-[(2S,5R)-4-[1-(4,4-difluoro-2,3-dihydrochromen-6-yl)ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
PubChem CID171480331
Molecular FormulaC26H30F2N6O2
Molecular Weight496.56 g/mol
Exact Mass496.24
IUPAC Name2-[7-[(2S,5R)-4-[1-(4,4-difluoro-2,3-dihydrochromen-6-yl)ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
SMILESCC(c1ccc2c(c1)C(F)(F)CCO2)N1C[C@H](C)N(c2cc(=O)n(C)c3cn(CC#N)nc23)C[C@H]1C
InChIInChI=1S/C26H30F2N6O2/c1-16-14-34(21-12-24(35)31(4)22-15-32(9-8-29)30-25(21)22)17(2)13-33(16)18(3)19-5-6-23-20(11-19)26(27,28)7-10-36-23/h5-6,11-12,15-18H,7,9-10,13-14H2,1-4H3/t16-,17+,18?/m1/s1
InChIKeySKCJECOQCPBSQU-DVKDBIPTSA-N
XLogP3.79
TPSA79.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[7-[(2S,5R)-4-[1-(4,4-difluoro-2,3-dihydrochromen-6-yl)ethyl]-2,5-dimethylpiperazin-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)-4-[1-(4,4-difluoro-2,3-dihydrochromen-6-yl)ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The IUPAC name of 2-[7-[(2S,5R)-4-[1-(4,4-difluoro-2,3-dihydrochromen-6-yl)ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (CID 171480331) is 2-[7-[(2S,5R)-4-[1-(4,4-difluoro-2,3-dihydrochromen-6-yl)ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile.
What is the SMILES notation for 2-[7-[(2S,5R)-4-[1-(4,4-difluoro-2,3-dihydrochromen-6-yl)ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The canonical SMILES for 2-[7-[(2S,5R)-4-[1-(4,4-difluoro-2,3-dihydrochromen-6-yl)ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is CC(c1ccc2c(c1)C(F)(F)CCO2)N1C[C@H](C)N(c2cc(=O)n(C)c3cn(CC#N)nc23)C[C@H]1C.
What is the InChIKey of 2-[7-[(2S,5R)-4-[1-(4,4-difluoro-2,3-dihydrochromen-6-yl)ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The InChIKey is SKCJECOQCPBSQU-DVKDBIPTSA-N. The full InChI is InChI=1S/C26H30F2N6O2/c1-16-14-34(21-12-24(35)31(4)22-15-32(9-8-29)30-25(21)22)17(2)13-33(16)18(3)19-5-6-23-20(11-19)26(27,28)7-10-36-23/h5-6,11-12,15-18H,7,9-10,13-14H2,1-4H3/t16-,17+,18?/m1/s1.
What are the key properties of 2-[7-[(2S,5R)-4-[1-(4,4-difluoro-2,3-dihydrochromen-6-yl)ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
2-[7-[(2S,5R)-4-[1-(4,4-difluoro-2,3-dihydrochromen-6-yl)ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile has a molecular weight of 496.56 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(2S,5R)-4-[1-(4,4-difluoro-2,3-dihydrochromen-6-yl)ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is sourced from PubChem (CID 171480331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).