N-cyclopropyl-2-fluoro-5-[4-[2-fluoro-5-[[(3R)-3-fluoro-1-(3-hydroxy-2-oxopropyl)piperidin-4-yl]amino]-3-pyridinyl]imidazol-1-yl]-4-methylbenzamide

C27H29F3N6O3 — CID 176570222

About N-cyclopropyl-2-fluoro-5-[4-[2-fluoro-5-[[(3R)-3-fluoro-1-(3-hydroxy-2-oxopropyl)piperidin-4-yl]amino]-3-pyridinyl]imidazol-1-yl]-4-methylbenzamide

N-cyclopropyl-2-fluoro-5-[4-[2-fluoro-5-[[(3R)-3-fluoro-1-(3-hydroxy-2-oxopropyl)piperidin-4-yl]amino]-3-pyridinyl]imidazol-1-yl]-4-methylbenzamide (PubChem CID 176570222) has the molecular formula C27H29F3N6O3 and a molecular weight of 542.56 g/mol. Its IUPAC name is N-cyclopropyl-2-fluoro-5-[4-[2-fluoro-5-[[(3R)-3-fluoro-1-(3-hydroxy-2-oxopropyl)piperidin-4-yl]amino]-3-pyridinyl]imidazol-1-yl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-cyclopropyl-2-fluoro-5-[4-[2-fluoro-5-[[(3R)-3-fluoro-1-(3-hydroxy-2-oxopropyl)piperidin-4-yl]amino]-3-pyridinyl]imidazol-1-yl]-4-methylbenzamide
• PubChem CID: 176570222
• Molecular Formula: C27H29F3N6O3
• Molecular Weight: 542.56 g/mol
• Exact Mass: 542.23
• IUPAC Name: N-cyclopropyl-2-fluoro-5-[4-[2-fluoro-5-[[(3R)-3-fluoro-1-(3-hydroxy-2-oxopropyl)piperidin-4-yl]amino]-3-pyridinyl]imidazol-1-yl]-4-methylbenzamide
• SMILES: Cc1cc(F)c(C(=O)NC2CC2)cc1-n1cnc(-c2cc(NC3CCN(CC(=O)CO)C[C@H]3F)cnc2F)c1
• InChI: InChI=1S/C27H29F3N6O3/c1-15-6-21(28)19(27(39)34-16-2-3-16)8-25(15)36-12-24(32-14-36)20-7-17(9-31-26(20)30)33-23-4-5-35(11-22(23)29)10-18(38)13-37/h6-9,12,14,16,22-23,33,37H,2-5,10-11,13H2,1H3,(H,34,39)/t22-,23?/m1/s1
• InChIKey: SQMVMDIPLWQSOF-WTQRLHSKSA-N
• XLogP: 2.80
• TPSA: 112.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.56
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-fluoro-5-[4-[2-fluoro-5-[[(3R)-3-fluoro-1-(3-hydroxy-2-oxopropyl)piperidin-4-yl]amino]-3-pyridinyl]imidazol-1-yl]-4-methylbenzamide?

The IUPAC name of N-cyclopropyl-2-fluoro-5-[4-[2-fluoro-5-[[(3R)-3-fluoro-1-(3-hydroxy-2-oxopropyl)piperidin-4-yl]amino]-3-pyridinyl]imidazol-1-yl]-4-methylbenzamide (CID 176570222) is N-cyclopropyl-2-fluoro-5-[4-[2-fluoro-5-[[(3R)-3-fluoro-1-(3-hydroxy-2-oxopropyl)piperidin-4-yl]amino]-3-pyridinyl]imidazol-1-yl]-4-methylbenzamide.

What is the SMILES notation for N-cyclopropyl-2-fluoro-5-[4-[2-fluoro-5-[[(3R)-3-fluoro-1-(3-hydroxy-2-oxopropyl)piperidin-4-yl]amino]-3-pyridinyl]imidazol-1-yl]-4-methylbenzamide?

The canonical SMILES for N-cyclopropyl-2-fluoro-5-[4-[2-fluoro-5-[[(3R)-3-fluoro-1-(3-hydroxy-2-oxopropyl)piperidin-4-yl]amino]-3-pyridinyl]imidazol-1-yl]-4-methylbenzamide is Cc1cc(F)c(C(=O)NC2CC2)cc1-n1cnc(-c2cc(NC3CCN(CC(=O)CO)C[C@H]3F)cnc2F)c1.

What is the InChIKey of N-cyclopropyl-2-fluoro-5-[4-[2-fluoro-5-[[(3R)-3-fluoro-1-(3-hydroxy-2-oxopropyl)piperidin-4-yl]amino]-3-pyridinyl]imidazol-1-yl]-4-methylbenzamide?

The InChIKey is SQMVMDIPLWQSOF-WTQRLHSKSA-N. The full InChI is InChI=1S/C27H29F3N6O3/c1-15-6-21(28)19(27(39)34-16-2-3-16)8-25(15)36-12-24(32-14-36)20-7-17(9-31-26(20)30)33-23-4-5-35(11-22(23)29)10-18(38)13-37/h6-9,12,14,16,22-23,33,37H,2-5,10-11,13H2,1H3,(H,34,39)/t22-,23?/m1/s1.

What are the key properties of N-cyclopropyl-2-fluoro-5-[4-[2-fluoro-5-[[(3R)-3-fluoro-1-(3-hydroxy-2-oxopropyl)piperidin-4-yl]amino]-3-pyridinyl]imidazol-1-yl]-4-methylbenzamide?

N-cyclopropyl-2-fluoro-5-[4-[2-fluoro-5-[[(3R)-3-fluoro-1-(3-hydroxy-2-oxopropyl)piperidin-4-yl]amino]-3-pyridinyl]imidazol-1-yl]-4-methylbenzamide has a molecular weight of 542.56 g/mol, XLogP of 2.80, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-2-fluoro-5-[4-[2-fluoro-5-[[(3R)-3-fluoro-1-(3-hydroxy-2-oxopropyl)piperidin-4-yl]amino]-3-pyridinyl]imidazol-1-yl]-4-methylbenzamide is sourced from PubChem (CID 176570222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).