2-[3-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile

C21H21F2N5O2 — CID 138403545

IUPAC2-[3-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
SMILESN#CC1CCCCC1N1N/C(=N\c2ccc(C(O)C(F)F)cc2)C2C(=O)N=CC=C21
InChIInChI=1S/C21H21F2N5O2/c22-19(23)18(29)12-5-7-14(8-6-12)26-20-17-16(9-10-25-21(17)30)28(27-20)15-4-2-1-3-13(15)11-24/h5-10,13,15,17-19,29H,1-4H2,(H,26,27)
InChIKeyAXTCQBKDDKIHNG-UHFFFAOYSA-N
MW413.43 g/mol
LogP3.03
Rot. Bonds4

About 2-[3-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile

2-[3-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile (PubChem CID 138403545) has the molecular formula C21H21F2N5O2 and a molecular weight of 413.43 g/mol. Its IUPAC name is 2-[3-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-[3-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
PubChem CID138403545
Molecular FormulaC21H21F2N5O2
Molecular Weight413.43 g/mol
Exact Mass413.17
IUPAC Name2-[3-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
SMILESN#CC1CCCCC1N1N/C(=N\c2ccc(C(O)C(F)F)cc2)C2C(=O)N=CC=C21
InChIInChI=1S/C21H21F2N5O2/c22-19(23)18(29)12-5-7-14(8-6-12)26-20-17-16(9-10-25-21(17)30)28(27-20)15-4-2-1-3-13(15)11-24/h5-10,13,15,17-19,29H,1-4H2,(H,26,27)
InChIKeyAXTCQBKDDKIHNG-UHFFFAOYSA-N
XLogP3.03
TPSA101.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

US9957264, Example 5-2
CID 146011725
US9957264, Example 5-3
CID 146011726
US9957264, Example 5-20
CID 146011743
US9957264, Example 5-21
CID 146011744
(1S)-2-[3-[4-(3-hydroxyoxetan-3-yl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 138403562
(1S,2S)-2-(3-((3-(1,2-Dihydroxypropan-2-yl)phenyl)amino)-4-oxo-4,5-dihydro-1H-pyrazolo[4,3-c]pyridin-1-yl)cyclohexanecarbonitrile
CID 138403546
(E)-3-[(2-cyanocyclohexyl)amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176738

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?
The IUPAC name of 2-[3-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile (CID 138403545) is 2-[3-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 2-[3-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?
The canonical SMILES for 2-[3-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile is N#CC1CCCCC1N1N/C(=N\c2ccc(C(O)C(F)F)cc2)C2C(=O)N=CC=C21.
What is the InChIKey of 2-[3-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?
The InChIKey is AXTCQBKDDKIHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N5O2/c22-19(23)18(29)12-5-7-14(8-6-12)26-20-17-16(9-10-25-21(17)30)28(27-20)15-4-2-1-3-13(15)11-24/h5-10,13,15,17-19,29H,1-4H2,(H,26,27).
What are the key properties of 2-[3-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?
2-[3-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile has a molecular weight of 413.43 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 138403545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).