1,3-difluoropropan-2-yl (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate

C20H21F3N6O3 — CID 90343660

About 1,3-difluoropropan-2-yl (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate

1,3-difluoropropan-2-yl (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate (PubChem CID 90343660) has the molecular formula C20H21F3N6O3 and a molecular weight of 450.42 g/mol. Its IUPAC name is 1,3-difluoropropan-2-yl (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate.

Molecular Properties

• Compound Name: 1,3-difluoropropan-2-yl (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate
• PubChem CID: 90343660
• Molecular Formula: C20H21F3N6O3
• Molecular Weight: 450.42 g/mol
• Exact Mass: 450.16
• IUPAC Name: 1,3-difluoropropan-2-yl (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate
• SMILES: N#C[C@H]1CCN(C(=O)OC(CF)CF)C[C@@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1
• InChI: InChI=1S/C20H21F3N6O3/c21-7-15(8-22)32-20(31)28-6-5-12(9-24)17(11-28)29-10-16(18(25)30)19(27-29)26-14-3-1-13(23)2-4-14/h1-4,10,12,15,17H,5-8,11H2,(H2,25,30)(H,26,27)/t12-,17+/m1/s1
• InChIKey: AYRSDRQBJUDBBW-PXAZEXFGSA-N
• XLogP: 2.70
• TPSA: 126.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.42
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoropropan-2-yl (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate?

The IUPAC name of 1,3-difluoropropan-2-yl (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate (CID 90343660) is 1,3-difluoropropan-2-yl (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate.

What is the SMILES notation for 1,3-difluoropropan-2-yl (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate?

The canonical SMILES for 1,3-difluoropropan-2-yl (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate is N#C[C@H]1CCN(C(=O)OC(CF)CF)C[C@@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1.

What is the InChIKey of 1,3-difluoropropan-2-yl (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate?

The InChIKey is AYRSDRQBJUDBBW-PXAZEXFGSA-N. The full InChI is InChI=1S/C20H21F3N6O3/c21-7-15(8-22)32-20(31)28-6-5-12(9-24)17(11-28)29-10-16(18(25)30)19(27-29)26-14-3-1-13(23)2-4-14/h1-4,10,12,15,17H,5-8,11H2,(H2,25,30)(H,26,27)/t12-,17+/m1/s1.

What are the key properties of 1,3-difluoropropan-2-yl (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate?

1,3-difluoropropan-2-yl (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate has a molecular weight of 450.42 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-difluoropropan-2-yl (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate is sourced from PubChem (CID 90343660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).