6-[(3R,4S)-3-fluoro-4-[(3S)-3-(3-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide

C20H20F2N6O2 — CID 152504394

About 6-[(3R,4S)-3-fluoro-4-[(3S)-3-(3-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide

6-[(3R,4S)-3-fluoro-4-[(3S)-3-(3-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide (PubChem CID 152504394) has the molecular formula C20H20F2N6O2 and a molecular weight of 414.42 g/mol. Its IUPAC name is 6-[(3R,4S)-3-fluoro-4-[(3S)-3-(3-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 6-[(3R,4S)-3-fluoro-4-[(3S)-3-(3-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide
• PubChem CID: 152504394
• Molecular Formula: C20H20F2N6O2
• Molecular Weight: 414.42 g/mol
• Exact Mass: 414.16
• IUPAC Name: 6-[(3R,4S)-3-fluoro-4-[(3S)-3-(3-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide
• SMILES: NC(=O)c1cc(N2CC[C@@H](C(=O)N3N=CC[C@H]3c3cccc(F)c3)[C@@H](F)C2)ncn1
• InChI: InChI=1S/C20H20F2N6O2/c21-13-3-1-2-12(8-13)17-4-6-26-28(17)20(30)14-5-7-27(10-15(14)22)18-9-16(19(23)29)24-11-25-18/h1-3,6,8-9,11,14-15,17H,4-5,7,10H2,(H2,23,29)/t14-,15+,17+/m1/s1
• InChIKey: YEDLTBUDEFWWPM-VYDXJSESSA-N
• XLogP: 1.84
• TPSA: 104.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.42
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[(3R,4S)-3-fluoro-4-[(3S)-3-(3-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide?

The IUPAC name of 6-[(3R,4S)-3-fluoro-4-[(3S)-3-(3-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide (CID 152504394) is 6-[(3R,4S)-3-fluoro-4-[(3S)-3-(3-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide.

What is the SMILES notation for 6-[(3R,4S)-3-fluoro-4-[(3S)-3-(3-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide?

The canonical SMILES for 6-[(3R,4S)-3-fluoro-4-[(3S)-3-(3-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide is NC(=O)c1cc(N2CC[C@@H](C(=O)N3N=CC[C@H]3c3cccc(F)c3)[C@@H](F)C2)ncn1.

What is the InChIKey of 6-[(3R,4S)-3-fluoro-4-[(3S)-3-(3-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide?

The InChIKey is YEDLTBUDEFWWPM-VYDXJSESSA-N. The full InChI is InChI=1S/C20H20F2N6O2/c21-13-3-1-2-12(8-13)17-4-6-26-28(17)20(30)14-5-7-27(10-15(14)22)18-9-16(19(23)29)24-11-25-18/h1-3,6,8-9,11,14-15,17H,4-5,7,10H2,(H2,23,29)/t14-,15+,17+/m1/s1.

What are the key properties of 6-[(3R,4S)-3-fluoro-4-[(3S)-3-(3-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide?

6-[(3R,4S)-3-fluoro-4-[(3S)-3-(3-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide has a molecular weight of 414.42 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3R,4S)-3-fluoro-4-[(3S)-3-(3-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 152504394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).