2-[(1R,2R)-2-fluoro-1-[3-[(2-fluoro-4-pyridinyl)amino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile

C19H24F2N6O — CID 146011862

IUPAC2-[(1R,2R)-2-fluoro-1-[3-[(2-fluoro-4-pyridinyl)amino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile
SMILESN#CC[C@]1(N2NC(Nc3ccnc(F)c3)C3C(=O)NCCC32)CCCC[C@H]1F
InChIInChI=1S/C19H24F2N6O/c20-14-3-1-2-6-19(14,7-8-22)27-13-5-10-24-18(28)16(13)17(26-27)25-12-4-9-23-15(21)11-12/h4,9,11,13-14,16-17,26H,1-3,5-7,10H2,(H,23,25)(H,24,28)/t13?,14-,16?,17?,19-/m1/s1
InChIKeyCTKIPQYHJSBMKU-ARZVGUDPSA-N
MW390.44 g/mol
LogP1.85
Rot. Bonds4

About 2-[(1R,2R)-2-fluoro-1-[3-[(2-fluoro-4-pyridinyl)amino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile

2-[(1R,2R)-2-fluoro-1-[3-[(2-fluoro-4-pyridinyl)amino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile (PubChem CID 146011862) has the molecular formula C19H24F2N6O and a molecular weight of 390.44 g/mol. Its IUPAC name is 2-[(1R,2R)-2-fluoro-1-[3-[(2-fluoro-4-pyridinyl)amino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile.

Molecular Properties

Compound Name2-[(1R,2R)-2-fluoro-1-[3-[(2-fluoro-4-pyridinyl)amino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile
PubChem CID146011862
Molecular FormulaC19H24F2N6O
Molecular Weight390.44 g/mol
Exact Mass390.20
IUPAC Name2-[(1R,2R)-2-fluoro-1-[3-[(2-fluoro-4-pyridinyl)amino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile
SMILESN#CC[C@]1(N2NC(Nc3ccnc(F)c3)C3C(=O)NCCC32)CCCC[C@H]1F
InChIInChI=1S/C19H24F2N6O/c20-14-3-1-2-6-19(14,7-8-22)27-13-5-10-24-18(28)16(13)17(26-27)25-12-4-9-23-15(21)11-12/h4,9,11,13-14,16-17,26H,1-3,5-7,10H2,(H,23,25)(H,24,28)/t13?,14-,16?,17?,19-/m1/s1
InChIKeyCTKIPQYHJSBMKU-ARZVGUDPSA-N
XLogP1.85
TPSA93.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R)-2-fluoro-1-[3-[(2-fluoro-4-pyridinyl)amino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile?
The IUPAC name of 2-[(1R,2R)-2-fluoro-1-[3-[(2-fluoro-4-pyridinyl)amino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile (CID 146011862) is 2-[(1R,2R)-2-fluoro-1-[3-[(2-fluoro-4-pyridinyl)amino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile.
What is the SMILES notation for 2-[(1R,2R)-2-fluoro-1-[3-[(2-fluoro-4-pyridinyl)amino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile?
The canonical SMILES for 2-[(1R,2R)-2-fluoro-1-[3-[(2-fluoro-4-pyridinyl)amino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile is N#CC[C@]1(N2NC(Nc3ccnc(F)c3)C3C(=O)NCCC32)CCCC[C@H]1F.
What is the InChIKey of 2-[(1R,2R)-2-fluoro-1-[3-[(2-fluoro-4-pyridinyl)amino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile?
The InChIKey is CTKIPQYHJSBMKU-ARZVGUDPSA-N. The full InChI is InChI=1S/C19H24F2N6O/c20-14-3-1-2-6-19(14,7-8-22)27-13-5-10-24-18(28)16(13)17(26-27)25-12-4-9-23-15(21)11-12/h4,9,11,13-14,16-17,26H,1-3,5-7,10H2,(H,23,25)(H,24,28)/t13?,14-,16?,17?,19-/m1/s1.
What are the key properties of 2-[(1R,2R)-2-fluoro-1-[3-[(2-fluoro-4-pyridinyl)amino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile?
2-[(1R,2R)-2-fluoro-1-[3-[(2-fluoro-4-pyridinyl)amino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile has a molecular weight of 390.44 g/mol, XLogP of 1.85, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R)-2-fluoro-1-[3-[(2-fluoro-4-pyridinyl)amino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile is sourced from PubChem (CID 146011862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).