cis-(1S,2S)-2-[3-[3-(aminomethyl)-5-fluorophenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile

About cis-(1S,2S)-2-[3-[3-(aminomethyl)-5-fluorophenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile

cis-(1S,2S)-2-[3-[3-(aminomethyl)-5-fluorophenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile (PubChem CID 138403534) 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)-5-fluorophenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name	cis-(1S,2S)-2-[3-[3-(aminomethyl)-5-fluorophenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
PubChem CID	138403534
Molecular Formula	C20H21FN6O
Molecular Weight	380.43 g/mol
Exact Mass	380.18
IUPAC Name	cis-(1S,2S)-2-[3-[3-(aminomethyl)-5-fluorophenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
SMILES	N#C[C@H]1CCCC[C@@H]1N1N/C(=N\c2cc(F)cc(CN)c2)C2C(=O)N=CC=C21
InChI	InChI=1S/C20H21FN6O/c21-14-7-12(10-22)8-15(9-14)25-19-18-17(5-6-24-20(18)28)27(26-19)16-4-2-1-3-13(16)11-23/h5-9,13,16,18H,1-4,10,22H2,(H,25,26)/t13-,16+,18?/m1/s1
InChIKey	JSZZIAYNNMXDHS-YDXVHPOTSA-N
XLogP	2.33
TPSA	106.87 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	3
Heavy Atoms	28
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.43
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-[3-[3-(aminomethyl)-5-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)-5-fluorophenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile (CID 138403534) is cis-(1S,2S)-2-[3-[3-(aminomethyl)-5-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)-5-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)-5-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\c2cc(F)cc(CN)c2)C2C(=O)N=CC=C21.

What is the InChIKey of cis-(1S,2S)-2-[3-[3-(aminomethyl)-5-fluorophenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?

The InChIKey is JSZZIAYNNMXDHS-YDXVHPOTSA-N. The full InChI is InChI=1S/C20H21FN6O/c21-14-7-12(10-22)8-15(9-14)25-19-18-17(5-6-24-20(18)28)27(26-19)16-4-2-1-3-13(16)11-23/h5-9,13,16,18H,1-4,10,22H2,(H,25,26)/t13-,16+,18?/m1/s1.

What are the key properties of cis-(1S,2S)-2-[3-[3-(aminomethyl)-5-fluorophenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?

cis-(1S,2S)-2-[3-[3-(aminomethyl)-5-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)-5-fluorophenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 138403534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).