3-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-1-(difluoromethyl)-N-methylpyrazole-5-carboxamide

C19H19F2N7O2 — CID 121374890

About 3-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-1-(difluoromethyl)-N-methylpyrazole-5-carboxamide

3-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-1-(difluoromethyl)-N-methylpyrazole-5-carboxamide (PubChem CID 121374890) has the molecular formula C19H19F2N7O2 and a molecular weight of 415.40 g/mol. Its IUPAC name is 3-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-1-(difluoromethyl)-N-methylpyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-1-(difluoromethyl)-N-methylpyrazole-5-carboxamide
• PubChem CID: 121374890
• Molecular Formula: C19H19F2N7O2
• Molecular Weight: 415.40 g/mol
• Exact Mass: 415.16
• IUPAC Name: 3-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-1-(difluoromethyl)-N-methylpyrazole-5-carboxamide
• SMILES: CNC(=O)c1cc(Nc2cc(N3CC[C@@](C#N)(C4CC4)C3=O)ccn2)nn1C(F)F
• InChI: InChI=1S/C19H19F2N7O2/c1-23-16(29)13-9-15(26-28(13)18(20)21)25-14-8-12(4-6-24-14)27-7-5-19(10-22,17(27)30)11-2-3-11/h4,6,8-9,11,18H,2-3,5,7H2,1H3,(H,23,29)(H,24,25,26)/t19-/m1/s1
• InChIKey: IMSMFWAVZDTPAF-LJQANCHMSA-N
• XLogP: 2.43
• TPSA: 115.94 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	415.40
LogP ≤ 5	2.43
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)-N-methylpyrazole-5-carboxamide?

The IUPAC name of 3-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-1-(difluoromethyl)-N-methylpyrazole-5-carboxamide (CID 121374890) is 3-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-1-(difluoromethyl)-N-methylpyrazole-5-carboxamide.

What is the SMILES notation for 3-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-1-(difluoromethyl)-N-methylpyrazole-5-carboxamide?

The canonical SMILES for 3-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-1-(difluoromethyl)-N-methylpyrazole-5-carboxamide is CNC(=O)c1cc(Nc2cc(N3CC[C@@](C#N)(C4CC4)C3=O)ccn2)nn1C(F)F.

What is the InChIKey of 3-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-1-(difluoromethyl)-N-methylpyrazole-5-carboxamide?

The InChIKey is IMSMFWAVZDTPAF-LJQANCHMSA-N. The full InChI is InChI=1S/C19H19F2N7O2/c1-23-16(29)13-9-15(26-28(13)18(20)21)25-14-8-12(4-6-24-14)27-7-5-19(10-22,17(27)30)11-2-3-11/h4,6,8-9,11,18H,2-3,5,7H2,1H3,(H,23,29)(H,24,25,26)/t19-/m1/s1.

What are the key properties of 3-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-1-(difluoromethyl)-N-methylpyrazole-5-carboxamide?

3-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-1-(difluoromethyl)-N-methylpyrazole-5-carboxamide has a molecular weight of 415.40 g/mol, XLogP of 2.43, 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)-N-methylpyrazole-5-carboxamide is sourced from PubChem (CID 121374890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).