cis-(1S,2S)-2-[3-[3-(aminomethyl)-4-fluorophenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile

C20H21FN6O — CID 138403533

IUPACcis-(1S,2S)-2-[3-[3-(aminomethyl)-4-fluorophenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
SMILESN#C[C@H]1CCCC[C@@H]1N1N/C(=N\c2ccc(F)c(CN)c2)C2C(=O)N=CC=C21
InChIInChI=1S/C20H21FN6O/c21-15-6-5-14(9-13(15)11-23)25-19-18-17(7-8-24-20(18)28)27(26-19)16-4-2-1-3-12(16)10-22/h5-9,12,16,18H,1-4,11,23H2,(H,25,26)/t12-,16+,18?/m1/s1
InChIKeyFRDPVCOUPWFJBB-QSVGPNOESA-N
MW380.43 g/mol
LogP2.33
Rot. Bonds3

About cis-(1S,2S)-2-[3-[3-(aminomethyl)-4-fluorophenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile

cis-(1S,2S)-2-[3-[3-(aminomethyl)-4-fluorophenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile (PubChem CID 138403533) has the molecular formula C20H21FN6O and a molecular weight of 380.43 g/mol. Its IUPAC name is cis-(1S,2S)-2-[3-[3-(aminomethyl)-4-fluorophenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Namecis-(1S,2S)-2-[3-[3-(aminomethyl)-4-fluorophenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
PubChem CID138403533
Molecular FormulaC20H21FN6O
Molecular Weight380.43 g/mol
Exact Mass380.18
IUPAC Namecis-(1S,2S)-2-[3-[3-(aminomethyl)-4-fluorophenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
SMILESN#C[C@H]1CCCC[C@@H]1N1N/C(=N\c2ccc(F)c(CN)c2)C2C(=O)N=CC=C21
InChIInChI=1S/C20H21FN6O/c21-15-6-5-14(9-13(15)11-23)25-19-18-17(7-8-24-20(18)28)27(26-19)16-4-2-1-3-12(16)10-22/h5-9,12,16,18H,1-4,11,23H2,(H,25,26)/t12-,16+,18?/m1/s1
InChIKeyFRDPVCOUPWFJBB-QSVGPNOESA-N
XLogP2.33
TPSA106.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-[3-[3-(aminomethyl)-4-fluorophenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?
The IUPAC name of cis-(1S,2S)-2-[3-[3-(aminomethyl)-4-fluorophenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile (CID 138403533) is cis-(1S,2S)-2-[3-[3-(aminomethyl)-4-fluorophenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile.
What is the SMILES notation for cis-(1S,2S)-2-[3-[3-(aminomethyl)-4-fluorophenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?
The canonical SMILES for cis-(1S,2S)-2-[3-[3-(aminomethyl)-4-fluorophenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile is N#C[C@H]1CCCC[C@@H]1N1N/C(=N\c2ccc(F)c(CN)c2)C2C(=O)N=CC=C21.
What is the InChIKey of cis-(1S,2S)-2-[3-[3-(aminomethyl)-4-fluorophenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?
The InChIKey is FRDPVCOUPWFJBB-QSVGPNOESA-N. The full InChI is InChI=1S/C20H21FN6O/c21-15-6-5-14(9-13(15)11-23)25-19-18-17(7-8-24-20(18)28)27(26-19)16-4-2-1-3-12(16)10-22/h5-9,12,16,18H,1-4,11,23H2,(H,25,26)/t12-,16+,18?/m1/s1.
What are the key properties of cis-(1S,2S)-2-[3-[3-(aminomethyl)-4-fluorophenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?
cis-(1S,2S)-2-[3-[3-(aminomethyl)-4-fluorophenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile has a molecular weight of 380.43 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-2-[3-[3-(aminomethyl)-4-fluorophenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 138403533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).