N-cyclopropyl-2-fluoro-5-[4-[7-methoxy-6-[4-[(2S)-2-methoxypropyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]triazol-1-yl]-4-methylbenzamide

C29H35FN8O3 — CID 176570448

About N-cyclopropyl-2-fluoro-5-[4-[7-methoxy-6-[4-[(2S)-2-methoxypropyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]triazol-1-yl]-4-methylbenzamide

N-cyclopropyl-2-fluoro-5-[4-[7-methoxy-6-[4-[(2S)-2-methoxypropyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]triazol-1-yl]-4-methylbenzamide (PubChem CID 176570448) has the molecular formula C29H35FN8O3 and a molecular weight of 562.65 g/mol. Its IUPAC name is N-cyclopropyl-2-fluoro-5-[4-[7-methoxy-6-[4-[(2S)-2-methoxypropyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]triazol-1-yl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-cyclopropyl-2-fluoro-5-[4-[7-methoxy-6-[4-[(2S)-2-methoxypropyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]triazol-1-yl]-4-methylbenzamide
• PubChem CID: 176570448
• Molecular Formula: C29H35FN8O3
• Molecular Weight: 562.65 g/mol
• Exact Mass: 562.28
• IUPAC Name: N-cyclopropyl-2-fluoro-5-[4-[7-methoxy-6-[4-[(2S)-2-methoxypropyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]triazol-1-yl]-4-methylbenzamide
• SMILES: COc1cc2ncc(-c3cn(-c4cc(C(=O)NC5CC5)c(F)cc4C)nn3)n2cc1N1CCN(C[C@H](C)OC)CC1
• InChI: InChI=1S/C29H35FN8O3/c1-18-11-22(30)21(29(39)32-20-5-6-20)12-24(18)38-16-23(33-34-38)25-14-31-28-13-27(41-4)26(17-37(25)28)36-9-7-35(8-10-36)15-19(2)40-3/h11-14,16-17,19-20H,5-10,15H2,1-4H3,(H,32,39)/t19-/m0/s1
• InChIKey: KHBZGKTXMNWIFW-IBGZPJMESA-N
• XLogP: 3.09
• TPSA: 102.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.65
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-fluoro-5-[4-[7-methoxy-6-[4-[(2S)-2-methoxypropyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]triazol-1-yl]-4-methylbenzamide?

The IUPAC name of N-cyclopropyl-2-fluoro-5-[4-[7-methoxy-6-[4-[(2S)-2-methoxypropyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]triazol-1-yl]-4-methylbenzamide (CID 176570448) is N-cyclopropyl-2-fluoro-5-[4-[7-methoxy-6-[4-[(2S)-2-methoxypropyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]triazol-1-yl]-4-methylbenzamide.

What is the SMILES notation for N-cyclopropyl-2-fluoro-5-[4-[7-methoxy-6-[4-[(2S)-2-methoxypropyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]triazol-1-yl]-4-methylbenzamide?

The canonical SMILES for N-cyclopropyl-2-fluoro-5-[4-[7-methoxy-6-[4-[(2S)-2-methoxypropyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]triazol-1-yl]-4-methylbenzamide is COc1cc2ncc(-c3cn(-c4cc(C(=O)NC5CC5)c(F)cc4C)nn3)n2cc1N1CCN(C[C@H](C)OC)CC1.

What is the InChIKey of N-cyclopropyl-2-fluoro-5-[4-[7-methoxy-6-[4-[(2S)-2-methoxypropyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]triazol-1-yl]-4-methylbenzamide?

The InChIKey is KHBZGKTXMNWIFW-IBGZPJMESA-N. The full InChI is InChI=1S/C29H35FN8O3/c1-18-11-22(30)21(29(39)32-20-5-6-20)12-24(18)38-16-23(33-34-38)25-14-31-28-13-27(41-4)26(17-37(25)28)36-9-7-35(8-10-36)15-19(2)40-3/h11-14,16-17,19-20H,5-10,15H2,1-4H3,(H,32,39)/t19-/m0/s1.

What are the key properties of N-cyclopropyl-2-fluoro-5-[4-[7-methoxy-6-[4-[(2S)-2-methoxypropyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]triazol-1-yl]-4-methylbenzamide?

N-cyclopropyl-2-fluoro-5-[4-[7-methoxy-6-[4-[(2S)-2-methoxypropyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]triazol-1-yl]-4-methylbenzamide has a molecular weight of 562.65 g/mol, XLogP of 3.09, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-2-fluoro-5-[4-[7-methoxy-6-[4-[(2S)-2-methoxypropyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]triazol-1-yl]-4-methylbenzamide is sourced from PubChem (CID 176570448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).