N-cyclopropyl-2-fluoro-5-[4-[3-[[3-fluoro-1-(trihydroxymethyl)piperidin-4-yl]amino]-1,2-dihydropyridin-5-yl]pyrazol-1-yl]-4-methylbenzamide

C25H30F2N6O4 — CID 176570212

About N-cyclopropyl-2-fluoro-5-[4-[3-[[3-fluoro-1-(trihydroxymethyl)piperidin-4-yl]amino]-1,2-dihydropyridin-5-yl]pyrazol-1-yl]-4-methylbenzamide

N-cyclopropyl-2-fluoro-5-[4-[3-[[3-fluoro-1-(trihydroxymethyl)piperidin-4-yl]amino]-1,2-dihydropyridin-5-yl]pyrazol-1-yl]-4-methylbenzamide (PubChem CID 176570212) has the molecular formula C25H30F2N6O4 and a molecular weight of 516.55 g/mol. Its IUPAC name is N-cyclopropyl-2-fluoro-5-[4-[3-[[3-fluoro-1-(trihydroxymethyl)piperidin-4-yl]amino]-1,2-dihydropyridin-5-yl]pyrazol-1-yl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-cyclopropyl-2-fluoro-5-[4-[3-[[3-fluoro-1-(trihydroxymethyl)piperidin-4-yl]amino]-1,2-dihydropyridin-5-yl]pyrazol-1-yl]-4-methylbenzamide
• PubChem CID: 176570212
• Molecular Formula: C25H30F2N6O4
• Molecular Weight: 516.55 g/mol
• Exact Mass: 516.23
• IUPAC Name: N-cyclopropyl-2-fluoro-5-[4-[3-[[3-fluoro-1-(trihydroxymethyl)piperidin-4-yl]amino]-1,2-dihydropyridin-5-yl]pyrazol-1-yl]-4-methylbenzamide
• SMILES: Cc1cc(F)c(C(=O)NC2CC2)cc1-n1cc(C2=CNCC(NC3CCN(C(O)(O)O)CC3F)=C2)cn1
• InChI: InChI=1S/C25H30F2N6O4/c1-14-6-20(26)19(24(34)31-17-2-3-17)8-23(14)33-12-16(10-29-33)15-7-18(11-28-9-15)30-22-4-5-32(13-21(22)27)25(35,36)37/h6-10,12,17,21-22,28,30,35-37H,2-5,11,13H2,1H3,(H,31,34)
• InChIKey: AQUGORXTHZNSKE-UHFFFAOYSA-N
• XLogP: 0.63
• TPSA: 134.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.55
LogP ≤ 5	0.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-fluoro-5-[4-[3-[[3-fluoro-1-(trihydroxymethyl)piperidin-4-yl]amino]-1,2-dihydropyridin-5-yl]pyrazol-1-yl]-4-methylbenzamide?

The IUPAC name of N-cyclopropyl-2-fluoro-5-[4-[3-[[3-fluoro-1-(trihydroxymethyl)piperidin-4-yl]amino]-1,2-dihydropyridin-5-yl]pyrazol-1-yl]-4-methylbenzamide (CID 176570212) is N-cyclopropyl-2-fluoro-5-[4-[3-[[3-fluoro-1-(trihydroxymethyl)piperidin-4-yl]amino]-1,2-dihydropyridin-5-yl]pyrazol-1-yl]-4-methylbenzamide.

What is the SMILES notation for N-cyclopropyl-2-fluoro-5-[4-[3-[[3-fluoro-1-(trihydroxymethyl)piperidin-4-yl]amino]-1,2-dihydropyridin-5-yl]pyrazol-1-yl]-4-methylbenzamide?

The canonical SMILES for N-cyclopropyl-2-fluoro-5-[4-[3-[[3-fluoro-1-(trihydroxymethyl)piperidin-4-yl]amino]-1,2-dihydropyridin-5-yl]pyrazol-1-yl]-4-methylbenzamide is Cc1cc(F)c(C(=O)NC2CC2)cc1-n1cc(C2=CNCC(NC3CCN(C(O)(O)O)CC3F)=C2)cn1.

What is the InChIKey of N-cyclopropyl-2-fluoro-5-[4-[3-[[3-fluoro-1-(trihydroxymethyl)piperidin-4-yl]amino]-1,2-dihydropyridin-5-yl]pyrazol-1-yl]-4-methylbenzamide?

The InChIKey is AQUGORXTHZNSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N6O4/c1-14-6-20(26)19(24(34)31-17-2-3-17)8-23(14)33-12-16(10-29-33)15-7-18(11-28-9-15)30-22-4-5-32(13-21(22)27)25(35,36)37/h6-10,12,17,21-22,28,30,35-37H,2-5,11,13H2,1H3,(H,31,34).

What are the key properties of N-cyclopropyl-2-fluoro-5-[4-[3-[[3-fluoro-1-(trihydroxymethyl)piperidin-4-yl]amino]-1,2-dihydropyridin-5-yl]pyrazol-1-yl]-4-methylbenzamide?

N-cyclopropyl-2-fluoro-5-[4-[3-[[3-fluoro-1-(trihydroxymethyl)piperidin-4-yl]amino]-1,2-dihydropyridin-5-yl]pyrazol-1-yl]-4-methylbenzamide has a molecular weight of 516.55 g/mol, XLogP of 0.63, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-2-fluoro-5-[4-[3-[[3-fluoro-1-(trihydroxymethyl)piperidin-4-yl]amino]-1,2-dihydropyridin-5-yl]pyrazol-1-yl]-4-methylbenzamide is sourced from PubChem (CID 176570212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).