cis-(1S,2S)-2-[3-[(2-fluoro-4-pyridinyl)amino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile

C18H23FN6O — CID 138403342

IUPACcis-(1S,2S)-2-[3-[(2-fluoro-4-pyridinyl)amino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
SMILESN#C[C@H]1CCCC[C@@H]1N1NC(Nc2ccnc(F)c2)C2C(=O)NCCC21
InChIInChI=1S/C18H23FN6O/c19-15-9-12(5-7-21-15)23-17-16-14(6-8-22-18(16)26)25(24-17)13-4-2-1-3-11(13)10-20/h5,7,9,11,13-14,16-17,24H,1-4,6,8H2,(H,21,23)(H,22,26)/t11-,13+,14?,16?,17?/m1/s1
InChIKeyOIPVISOJDVAPTP-GXTNNVKYSA-N
MW358.42 g/mol
LogP1.37
Rot. Bonds3

About cis-(1S,2S)-2-[3-[(2-fluoro-4-pyridinyl)amino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile

cis-(1S,2S)-2-[3-[(2-fluoro-4-pyridinyl)amino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile (PubChem CID 138403342) has the molecular formula C18H23FN6O and a molecular weight of 358.42 g/mol. Its IUPAC name is cis-(1S,2S)-2-[3-[(2-fluoro-4-pyridinyl)amino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Namecis-(1S,2S)-2-[3-[(2-fluoro-4-pyridinyl)amino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
PubChem CID138403342
Molecular FormulaC18H23FN6O
Molecular Weight358.42 g/mol
Exact Mass358.19
IUPAC Namecis-(1S,2S)-2-[3-[(2-fluoro-4-pyridinyl)amino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
SMILESN#C[C@H]1CCCC[C@@H]1N1NC(Nc2ccnc(F)c2)C2C(=O)NCCC21
InChIInChI=1S/C18H23FN6O/c19-15-9-12(5-7-21-15)23-17-16-14(6-8-22-18(16)26)25(24-17)13-4-2-1-3-11(13)10-20/h5,7,9,11,13-14,16-17,24H,1-4,6,8H2,(H,21,23)(H,22,26)/t11-,13+,14?,16?,17?/m1/s1
InChIKeyOIPVISOJDVAPTP-GXTNNVKYSA-N
XLogP1.37
TPSA93.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 51.37
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 cis-(1S,2S)-2-[3-[(2-fluoro-4-pyridinyl)amino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?
The IUPAC name of cis-(1S,2S)-2-[3-[(2-fluoro-4-pyridinyl)amino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile (CID 138403342) is cis-(1S,2S)-2-[3-[(2-fluoro-4-pyridinyl)amino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile.
What is the SMILES notation for cis-(1S,2S)-2-[3-[(2-fluoro-4-pyridinyl)amino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?
The canonical SMILES for cis-(1S,2S)-2-[3-[(2-fluoro-4-pyridinyl)amino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile is N#C[C@H]1CCCC[C@@H]1N1NC(Nc2ccnc(F)c2)C2C(=O)NCCC21.
What is the InChIKey of cis-(1S,2S)-2-[3-[(2-fluoro-4-pyridinyl)amino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?
The InChIKey is OIPVISOJDVAPTP-GXTNNVKYSA-N. The full InChI is InChI=1S/C18H23FN6O/c19-15-9-12(5-7-21-15)23-17-16-14(6-8-22-18(16)26)25(24-17)13-4-2-1-3-11(13)10-20/h5,7,9,11,13-14,16-17,24H,1-4,6,8H2,(H,21,23)(H,22,26)/t11-,13+,14?,16?,17?/m1/s1.
What are the key properties of cis-(1S,2S)-2-[3-[(2-fluoro-4-pyridinyl)amino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?
cis-(1S,2S)-2-[3-[(2-fluoro-4-pyridinyl)amino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile has a molecular weight of 358.42 g/mol, XLogP of 1.37, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-2-[3-[(2-fluoro-4-pyridinyl)amino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 138403342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).