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

C31H30FN3O4 — CID 147750888

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

2-[4-[7-ethyl-4-methoxy-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyridin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylic acid (PubChem CID 147750888) has the molecular formula C31H30FN3O4 and a molecular weight of 527.60 g/mol. Its IUPAC name is 2-[4-[7-ethyl-4-methoxy-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyridin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[7-ethyl-4-methoxy-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyridin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 147750888
• Molecular Formula: C31H30FN3O4
• Molecular Weight: 527.60 g/mol
• Exact Mass: 527.22
• IUPAC Name: 2-[4-[7-ethyl-4-methoxy-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyridin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylic acid
• SMILES: CCc1cc(C(=O)N2CCc3ccccc3[C@H]2C)c(OC)c2cc(-c3ccc(C4CC4C(=O)O)cc3F)nn12
• InChI: InChI=1S/C31H30FN3O4/c1-4-20-14-25(30(36)34-12-11-18-7-5-6-8-21(18)17(34)2)29(39-3)28-16-27(33-35(20)28)22-10-9-19(13-26(22)32)23-15-24(23)31(37)38/h5-10,13-14,16-17,23-24H,4,11-12,15H2,1-3H3,(H,37,38)/t17-,23?,24?/m1/s1
• InChIKey: HCEDRVXECXDWTI-ZPSAWSNLSA-N
• XLogP: 5.66
• TPSA: 84.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.60
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[4-[7-ethyl-4-methoxy-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyridin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylic acid (CID 147750888) is 2-[4-[7-ethyl-4-methoxy-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyridin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylic acid.

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

The canonical SMILES for 2-[4-[7-ethyl-4-methoxy-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyridin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylic acid is CCc1cc(C(=O)N2CCc3ccccc3[C@H]2C)c(OC)c2cc(-c3ccc(C4CC4C(=O)O)cc3F)nn12.

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

The InChIKey is HCEDRVXECXDWTI-ZPSAWSNLSA-N. The full InChI is InChI=1S/C31H30FN3O4/c1-4-20-14-25(30(36)34-12-11-18-7-5-6-8-21(18)17(34)2)29(39-3)28-16-27(33-35(20)28)22-10-9-19(13-26(22)32)23-15-24(23)31(37)38/h5-10,13-14,16-17,23-24H,4,11-12,15H2,1-3H3,(H,37,38)/t17-,23?,24?/m1/s1.

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

2-[4-[7-ethyl-4-methoxy-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyridin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylic acid has a molecular weight of 527.60 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-ethyl-4-methoxy-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyridin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 147750888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).