2-chloro-3-[2-[2-(trifluoromethyl)-4-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile

C23H16ClF6N5O2 — CID 118478960

About 2-chloro-3-[2-[2-(trifluoromethyl)-4-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile

2-chloro-3-[2-[2-(trifluoromethyl)-4-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile (PubChem CID 118478960) has the molecular formula C23H16ClF6N5O2 and a molecular weight of 543.86 g/mol. Its IUPAC name is 2-chloro-3-[2-[2-(trifluoromethyl)-4-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile.

Molecular Properties

• Compound Name: 2-chloro-3-[2-[2-(trifluoromethyl)-4-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile
• PubChem CID: 118478960
• Molecular Formula: C23H16ClF6N5O2
• Molecular Weight: 543.86 g/mol
• Exact Mass: 543.09
• IUPAC Name: 2-chloro-3-[2-[2-(trifluoromethyl)-4-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile
• SMILES: C[C@H](Oc1ccc(C#N)c(Cl)c1C(=O)N1CCc2nn(-c3ccnc(C(F)(F)F)c3)cc2C1)C(F)(F)F
• InChI: InChI=1S/C23H16ClF6N5O2/c1-12(22(25,26)27)37-17-3-2-13(9-31)20(24)19(17)21(36)34-7-5-16-14(10-34)11-35(33-16)15-4-6-32-18(8-15)23(28,29)30/h2-4,6,8,11-12H,5,7,10H2,1H3/t12-/m0/s1
• InChIKey: DIJKVFKUMQIZQA-LBPRGKRZSA-N
• XLogP: 5.34
• TPSA: 84.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.86
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[2-[2-(trifluoromethyl)-4-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile?

The IUPAC name of 2-chloro-3-[2-[2-(trifluoromethyl)-4-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile (CID 118478960) is 2-chloro-3-[2-[2-(trifluoromethyl)-4-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile.

What is the SMILES notation for 2-chloro-3-[2-[2-(trifluoromethyl)-4-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile?

The canonical SMILES for 2-chloro-3-[2-[2-(trifluoromethyl)-4-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile is C[C@H](Oc1ccc(C#N)c(Cl)c1C(=O)N1CCc2nn(-c3ccnc(C(F)(F)F)c3)cc2C1)C(F)(F)F.

What is the InChIKey of 2-chloro-3-[2-[2-(trifluoromethyl)-4-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile?

The InChIKey is DIJKVFKUMQIZQA-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H16ClF6N5O2/c1-12(22(25,26)27)37-17-3-2-13(9-31)20(24)19(17)21(36)34-7-5-16-14(10-34)11-35(33-16)15-4-6-32-18(8-15)23(28,29)30/h2-4,6,8,11-12H,5,7,10H2,1H3/t12-/m0/s1.

What are the key properties of 2-chloro-3-[2-[2-(trifluoromethyl)-4-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile?

2-chloro-3-[2-[2-(trifluoromethyl)-4-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile has a molecular weight of 543.86 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-3-[2-[2-(trifluoromethyl)-4-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile is sourced from PubChem (CID 118478960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).