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

C27H31F3N6O2 — CID 176570194

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

N-cyclopropyl-2-fluoro-5-[4-[2-fluoro-5-[[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropyl]piperidin-4-yl]amino]-3-pyridinyl]imidazol-1-yl]-4-methylbenzamide (PubChem CID 176570194) has the molecular formula C27H31F3N6O2 and a molecular weight of 528.58 g/mol. Its IUPAC name is N-cyclopropyl-2-fluoro-5-[4-[2-fluoro-5-[[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropyl]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,4S)-3-fluoro-1-[(2S)-2-hydroxypropyl]piperidin-4-yl]amino]-3-pyridinyl]imidazol-1-yl]-4-methylbenzamide
• PubChem CID: 176570194
• Molecular Formula: C27H31F3N6O2
• Molecular Weight: 528.58 g/mol
• Exact Mass: 528.25
• IUPAC Name: N-cyclopropyl-2-fluoro-5-[4-[2-fluoro-5-[[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropyl]piperidin-4-yl]amino]-3-pyridinyl]imidazol-1-yl]-4-methylbenzamide
• SMILES: Cc1cc(F)c(C(=O)NC2CC2)cc1-n1cnc(-c2cc(N[C@H]3CCN(C[C@H](C)O)C[C@H]3F)cnc2F)c1
• InChI: InChI=1S/C27H31F3N6O2/c1-15-7-21(28)19(27(38)34-17-3-4-17)9-25(15)36-13-24(32-14-36)20-8-18(10-31-26(20)30)33-23-5-6-35(11-16(2)37)12-22(23)29/h7-10,13-14,16-17,22-23,33,37H,3-6,11-12H2,1-2H3,(H,34,38)/t16-,22+,23-/m0/s1
• InChIKey: ADTXOIGSDNTWBZ-FNVCAUGXSA-N
• XLogP: 3.62
• TPSA: 95.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.58
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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,4S)-3-fluoro-1-[(2S)-2-hydroxypropyl]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,4S)-3-fluoro-1-[(2S)-2-hydroxypropyl]piperidin-4-yl]amino]-3-pyridinyl]imidazol-1-yl]-4-methylbenzamide (CID 176570194) is N-cyclopropyl-2-fluoro-5-[4-[2-fluoro-5-[[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropyl]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,4S)-3-fluoro-1-[(2S)-2-hydroxypropyl]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,4S)-3-fluoro-1-[(2S)-2-hydroxypropyl]piperidin-4-yl]amino]-3-pyridinyl]imidazol-1-yl]-4-methylbenzamide is Cc1cc(F)c(C(=O)NC2CC2)cc1-n1cnc(-c2cc(N[C@H]3CCN(C[C@H](C)O)C[C@H]3F)cnc2F)c1.

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

The InChIKey is ADTXOIGSDNTWBZ-FNVCAUGXSA-N. The full InChI is InChI=1S/C27H31F3N6O2/c1-15-7-21(28)19(27(38)34-17-3-4-17)9-25(15)36-13-24(32-14-36)20-8-18(10-31-26(20)30)33-23-5-6-35(11-16(2)37)12-22(23)29/h7-10,13-14,16-17,22-23,33,37H,3-6,11-12H2,1-2H3,(H,34,38)/t16-,22+,23-/m0/s1.

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

N-cyclopropyl-2-fluoro-5-[4-[2-fluoro-5-[[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropyl]piperidin-4-yl]amino]-3-pyridinyl]imidazol-1-yl]-4-methylbenzamide has a molecular weight of 528.58 g/mol, XLogP of 3.62, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-2-fluoro-5-[4-[2-fluoro-5-[[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropyl]piperidin-4-yl]amino]-3-pyridinyl]imidazol-1-yl]-4-methylbenzamide is sourced from PubChem (CID 176570194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).