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

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

[4-[7-ethyl-4-methyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyridin-2-yl]-3-fluorophenyl] pyrrolidine-3-carboxylate (PubChem CID 175112963) has the molecular formula C32H33FN4O3 and a molecular weight of 540.64 g/mol. Its IUPAC name is [4-[7-ethyl-4-methyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyridin-2-yl]-3-fluorophenyl] pyrrolidine-3-carboxylate.

Molecular Properties

Compound Name	[4-[7-ethyl-4-methyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyridin-2-yl]-3-fluorophenyl] pyrrolidine-3-carboxylate
PubChem CID	175112963
Molecular Formula	C32H33FN4O3
Molecular Weight	540.64 g/mol
Exact Mass	540.25
IUPAC Name	[4-[7-ethyl-4-methyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyridin-2-yl]-3-fluorophenyl] pyrrolidine-3-carboxylate
SMILES	CCc1cc(C(=O)N2CCc3ccccc3[C@H]2C)c(C)c2cc(-c3ccc(OC(=O)C4CCNC4)cc3F)nn12
InChI	InChI=1S/C32H33FN4O3/c1-4-23-15-27(31(38)36-14-12-21-7-5-6-8-25(21)20(36)3)19(2)30-17-29(35-37(23)30)26-10-9-24(16-28(26)33)40-32(39)22-11-13-34-18-22/h5-10,15-17,20,22,34H,4,11-14,18H2,1-3H3/t20-,22?/m1/s1
InChIKey	ODRBPVROKMLOFM-PSDZMVHGSA-N
XLogP	5.29
TPSA	75.94 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.64
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of [4-[7-ethyl-4-methyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyridin-2-yl]-3-fluorophenyl] pyrrolidine-3-carboxylate (CID 175112963) is [4-[7-ethyl-4-methyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyridin-2-yl]-3-fluorophenyl] pyrrolidine-3-carboxylate.

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

The canonical SMILES for [4-[7-ethyl-4-methyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyridin-2-yl]-3-fluorophenyl] pyrrolidine-3-carboxylate is CCc1cc(C(=O)N2CCc3ccccc3[C@H]2C)c(C)c2cc(-c3ccc(OC(=O)C4CCNC4)cc3F)nn12.

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

The InChIKey is ODRBPVROKMLOFM-PSDZMVHGSA-N. The full InChI is InChI=1S/C32H33FN4O3/c1-4-23-15-27(31(38)36-14-12-21-7-5-6-8-25(21)20(36)3)19(2)30-17-29(35-37(23)30)26-10-9-24(16-28(26)33)40-32(39)22-11-13-34-18-22/h5-10,15-17,20,22,34H,4,11-14,18H2,1-3H3/t20-,22?/m1/s1.

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

[4-[7-ethyl-4-methyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyridin-2-yl]-3-fluorophenyl] pyrrolidine-3-carboxylate has a molecular weight of 540.64 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[7-ethyl-4-methyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyridin-2-yl]-3-fluorophenyl] pyrrolidine-3-carboxylate is sourced from PubChem (CID 175112963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).