(3S)-3-cyclopropyl-3-[3-[4-(3-fluoroazetidine-1-carbonyl)-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile

C23H23FN6O2 — CID 136929945

About (3S)-3-cyclopropyl-3-[3-[4-(3-fluoroazetidine-1-carbonyl)-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile

(3S)-3-cyclopropyl-3-[3-[4-(3-fluoroazetidine-1-carbonyl)-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile (PubChem CID 136929945) has the molecular formula C23H23FN6O2 and a molecular weight of 434.48 g/mol. Its IUPAC name is (3S)-3-cyclopropyl-3-[3-[4-(3-fluoroazetidine-1-carbonyl)-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile.

Molecular Properties

• Compound Name: (3S)-3-cyclopropyl-3-[3-[4-(3-fluoroazetidine-1-carbonyl)-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
• PubChem CID: 136929945
• Molecular Formula: C23H23FN6O2
• Molecular Weight: 434.48 g/mol
• Exact Mass: 434.19
• IUPAC Name: (3S)-3-cyclopropyl-3-[3-[4-(3-fluoroazetidine-1-carbonyl)-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
• SMILES: Cc1cc(Nc2nn([C@@H](CC#N)C3CC3)c3cc[nH]c(=O)c23)ccc1C(=O)N1CC(F)C1
• InChI: InChI=1S/C23H23FN6O2/c1-13-10-16(4-5-17(13)23(32)29-11-15(24)12-29)27-21-20-19(7-9-26-22(20)31)30(28-21)18(6-8-25)14-2-3-14/h4-5,7,9-10,14-15,18H,2-3,6,11-12H2,1H3,(H,26,31)(H,27,28)/t18-/m0/s1
• InChIKey: ZZDVCBPHAUOSIO-SFHVURJKSA-N
• XLogP: 3.44
• TPSA: 106.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.48
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-3-cyclopropyl-3-[3-[4-(3-fluoroazetidine-1-carbonyl)-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile?

The IUPAC name of (3S)-3-cyclopropyl-3-[3-[4-(3-fluoroazetidine-1-carbonyl)-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile (CID 136929945) is (3S)-3-cyclopropyl-3-[3-[4-(3-fluoroazetidine-1-carbonyl)-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile.

What is the SMILES notation for (3S)-3-cyclopropyl-3-[3-[4-(3-fluoroazetidine-1-carbonyl)-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile?

The canonical SMILES for (3S)-3-cyclopropyl-3-[3-[4-(3-fluoroazetidine-1-carbonyl)-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile is Cc1cc(Nc2nn([C@@H](CC#N)C3CC3)c3cc[nH]c(=O)c23)ccc1C(=O)N1CC(F)C1.

What is the InChIKey of (3S)-3-cyclopropyl-3-[3-[4-(3-fluoroazetidine-1-carbonyl)-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile?

The InChIKey is ZZDVCBPHAUOSIO-SFHVURJKSA-N. The full InChI is InChI=1S/C23H23FN6O2/c1-13-10-16(4-5-17(13)23(32)29-11-15(24)12-29)27-21-20-19(7-9-26-22(20)31)30(28-21)18(6-8-25)14-2-3-14/h4-5,7,9-10,14-15,18H,2-3,6,11-12H2,1H3,(H,26,31)(H,27,28)/t18-/m0/s1.

What are the key properties of (3S)-3-cyclopropyl-3-[3-[4-(3-fluoroazetidine-1-carbonyl)-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile?

(3S)-3-cyclopropyl-3-[3-[4-(3-fluoroazetidine-1-carbonyl)-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile has a molecular weight of 434.48 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-cyclopropyl-3-[3-[4-(3-fluoroazetidine-1-carbonyl)-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile is sourced from PubChem (CID 136929945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).