cis-(1S,2S)-2-[3-[3-(aminomethyl)-5-fluoroanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile

C20H21FN6O — CID 136950868

About cis-(1S,2S)-2-[3-[3-(aminomethyl)-5-fluoroanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile

cis-(1S,2S)-2-[3-[3-(aminomethyl)-5-fluoroanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile (PubChem CID 136950868) 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-fluoroanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile.

Molecular Properties

• Compound Name: cis-(1S,2S)-2-[3-[3-(aminomethyl)-5-fluoroanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
• PubChem CID: 136950868
• Molecular Formula: C20H21FN6O
• Molecular Weight: 380.43 g/mol
• Exact Mass: 380.18
• IUPAC Name: cis-(1S,2S)-2-[3-[3-(aminomethyl)-5-fluoroanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
• SMILES: N#C[C@H]1CCCC[C@@H]1n1nc(Nc2cc(F)cc(CN)c2)c2c(=O)[nH]ccc21
• 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/h5-9,13,16H,1-4,10,22H2,(H,24,28)(H,25,26)/t13-,16+/m1/s1
• InChIKey: HMAFIMDKFGTKSU-CJNGLKHVSA-N
• XLogP: 3.32
• TPSA: 112.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.43
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-[3-[3-(aminomethyl)-5-fluoroanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?

The IUPAC name of cis-(1S,2S)-2-[3-[3-(aminomethyl)-5-fluoroanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile (CID 136950868) is cis-(1S,2S)-2-[3-[3-(aminomethyl)-5-fluoroanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile.

What is the SMILES notation for cis-(1S,2S)-2-[3-[3-(aminomethyl)-5-fluoroanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?

The canonical SMILES for cis-(1S,2S)-2-[3-[3-(aminomethyl)-5-fluoroanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile is N#C[C@H]1CCCC[C@@H]1n1nc(Nc2cc(F)cc(CN)c2)c2c(=O)[nH]ccc21.

What is the InChIKey of cis-(1S,2S)-2-[3-[3-(aminomethyl)-5-fluoroanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?

The InChIKey is HMAFIMDKFGTKSU-CJNGLKHVSA-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/h5-9,13,16H,1-4,10,22H2,(H,24,28)(H,25,26)/t13-,16+/m1/s1.

What are the key properties of cis-(1S,2S)-2-[3-[3-(aminomethyl)-5-fluoroanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?

cis-(1S,2S)-2-[3-[3-(aminomethyl)-5-fluoroanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile has a molecular weight of 380.43 g/mol, XLogP of 3.32, 4 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-[3-(aminomethyl)-5-fluoroanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 136950868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).