3-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-1-(difluoromethyl)pyrazole-5-carboxylic acid;hydrochloride

C18H17ClF2N6O3 — CID 121374744

About 3-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-1-(difluoromethyl)pyrazole-5-carboxylic acid;hydrochloride

3-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-1-(difluoromethyl)pyrazole-5-carboxylic acid;hydrochloride (PubChem CID 121374744) has the molecular formula C18H17ClF2N6O3 and a molecular weight of 438.82 g/mol. Its IUPAC name is 3-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-1-(difluoromethyl)pyrazole-5-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 3-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-1-(difluoromethyl)pyrazole-5-carboxylic acid;hydrochloride
• PubChem CID: 121374744
• Molecular Formula: C18H17ClF2N6O3
• Molecular Weight: 438.82 g/mol
• Exact Mass: 438.10
• IUPAC Name: 3-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-1-(difluoromethyl)pyrazole-5-carboxylic acid;hydrochloride
• SMILES: Cl.N#C[C@@]1(C2CC2)CCN(c2ccnc(Nc3cc(C(=O)O)n(C(F)F)n3)c2)C1=O
• InChI: InChI=1S/C18H16F2N6O3.ClH/c19-17(20)26-12(15(27)28)8-14(24-26)23-13-7-11(3-5-22-13)25-6-4-18(9-21,16(25)29)10-1-2-10;/h3,5,7-8,10,17H,1-2,4,6H2,(H,27,28)(H,22,23,24);1H/t18-;/m1./s1
• InChIKey: PMIUWUGZMFUHGX-GMUIIQOCSA-N
• XLogP: 3.19
• TPSA: 124.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.82
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-1-(difluoromethyl)pyrazole-5-carboxylic acid;hydrochloride?

The IUPAC name of 3-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-1-(difluoromethyl)pyrazole-5-carboxylic acid;hydrochloride (CID 121374744) is 3-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-1-(difluoromethyl)pyrazole-5-carboxylic acid;hydrochloride.

What is the SMILES notation for 3-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-1-(difluoromethyl)pyrazole-5-carboxylic acid;hydrochloride?

The canonical SMILES for 3-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-1-(difluoromethyl)pyrazole-5-carboxylic acid;hydrochloride is Cl.N#C[C@@]1(C2CC2)CCN(c2ccnc(Nc3cc(C(=O)O)n(C(F)F)n3)c2)C1=O.

What is the InChIKey of 3-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-1-(difluoromethyl)pyrazole-5-carboxylic acid;hydrochloride?

The InChIKey is PMIUWUGZMFUHGX-GMUIIQOCSA-N. The full InChI is InChI=1S/C18H16F2N6O3.ClH/c19-17(20)26-12(15(27)28)8-14(24-26)23-13-7-11(3-5-22-13)25-6-4-18(9-21,16(25)29)10-1-2-10;/h3,5,7-8,10,17H,1-2,4,6H2,(H,27,28)(H,22,23,24);1H/t18-;/m1./s1.

What are the key properties of 3-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-1-(difluoromethyl)pyrazole-5-carboxylic acid;hydrochloride?

3-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-1-(difluoromethyl)pyrazole-5-carboxylic acid;hydrochloride has a molecular weight of 438.82 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-1-(difluoromethyl)pyrazole-5-carboxylic acid;hydrochloride is sourced from PubChem (CID 121374744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).