cis-ethyl (1R,2S)-2-[4-[7-ethyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyridin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylate

C32H32FN3O3 — CID 155677304

About cis-ethyl (1R,2S)-2-[4-[7-ethyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyridin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylate

cis-ethyl (1R,2S)-2-[4-[7-ethyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyridin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylate (PubChem CID 155677304) has the molecular formula C32H32FN3O3 and a molecular weight of 525.62 g/mol. Its IUPAC name is cis-ethyl (1R,2S)-2-[4-[7-ethyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyridin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: cis-ethyl (1R,2S)-2-[4-[7-ethyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyridin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylate
• PubChem CID: 155677304
• Molecular Formula: C32H32FN3O3
• Molecular Weight: 525.62 g/mol
• Exact Mass: 525.24
• IUPAC Name: cis-ethyl (1R,2S)-2-[4-[7-ethyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyridin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylate
• SMILES: CCOC(=O)[C@@H]1C[C@@H]1c1ccc(-c2cc3cc(C(=O)N4CCc5ccccc5[C@H]4C)cc(CC)n3n2)c(F)c1
• InChI: InChI=1S/C32H32FN3O3/c1-4-23-14-22(31(37)35-13-12-20-8-6-7-9-25(20)19(35)3)15-24-17-30(34-36(23)24)26-11-10-21(16-29(26)33)27-18-28(27)32(38)39-5-2/h6-11,14-17,19,27-28H,4-5,12-13,18H2,1-3H3/t19-,27-,28-/m1/s1
• InChIKey: PDFOIWMJCNKYID-OYZWHMGFSA-N
• XLogP: 6.13
• TPSA: 63.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.62
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1R,2S)-2-[4-[7-ethyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyridin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylate?

The IUPAC name of cis-ethyl (1R,2S)-2-[4-[7-ethyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyridin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylate (CID 155677304) is cis-ethyl (1R,2S)-2-[4-[7-ethyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyridin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylate.

What is the SMILES notation for cis-ethyl (1R,2S)-2-[4-[7-ethyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyridin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylate?

The canonical SMILES for cis-ethyl (1R,2S)-2-[4-[7-ethyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyridin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylate is CCOC(=O)[C@@H]1C[C@@H]1c1ccc(-c2cc3cc(C(=O)N4CCc5ccccc5[C@H]4C)cc(CC)n3n2)c(F)c1.

What is the InChIKey of cis-ethyl (1R,2S)-2-[4-[7-ethyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyridin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylate?

The InChIKey is PDFOIWMJCNKYID-OYZWHMGFSA-N. The full InChI is InChI=1S/C32H32FN3O3/c1-4-23-14-22(31(37)35-13-12-20-8-6-7-9-25(20)19(35)3)15-24-17-30(34-36(23)24)26-11-10-21(16-29(26)33)27-18-28(27)32(38)39-5-2/h6-11,14-17,19,27-28H,4-5,12-13,18H2,1-3H3/t19-,27-,28-/m1/s1.

What are the key properties of cis-ethyl (1R,2S)-2-[4-[7-ethyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyridin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylate?

cis-ethyl (1R,2S)-2-[4-[7-ethyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyridin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylate has a molecular weight of 525.62 g/mol, XLogP of 6.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cis-ethyl (1R,2S)-2-[4-[7-ethyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyridin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 155677304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).