[4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluoro-5-methylphenyl] pyrrolidine-3-carboxylate

C32H32FN5O3 — CID 175033777

IUPAC[4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluoro-5-methylphenyl] pyrrolidine-3-carboxylate
SMILESCc1cc(OC(=O)C2CCNC2)cc(F)c1-c1cc2nc(C(=O)N3CCc4ccccc4[C@H]3C)cc(C3CC3)n2n1
InChIInChI=1S/C32H32FN5O3/c1-18-13-23(41-32(40)22-9-11-34-17-22)14-25(33)30(18)26-16-29-35-27(15-28(21-7-8-21)38(29)36-26)31(39)37-12-10-20-5-3-4-6-24(20)19(37)2/h3-6,13-16,19,21-22,34H,7-12,17H2,1-2H3/t19-,22?/m1/s1
InChIKeyIKQHJGGMBFMGPQ-LCQOSCCDSA-N
MW553.64 g/mol
LogP5.00
Rot. Bonds5

About [4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluoro-5-methylphenyl] pyrrolidine-3-carboxylate

[4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluoro-5-methylphenyl] pyrrolidine-3-carboxylate (PubChem CID 175033777) has the molecular formula C32H32FN5O3 and a molecular weight of 553.64 g/mol. Its IUPAC name is [4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluoro-5-methylphenyl] pyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluoro-5-methylphenyl] pyrrolidine-3-carboxylate
PubChem CID175033777
Molecular FormulaC32H32FN5O3
Molecular Weight553.64 g/mol
Exact Mass553.25
IUPAC Name[4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluoro-5-methylphenyl] pyrrolidine-3-carboxylate
SMILESCc1cc(OC(=O)C2CCNC2)cc(F)c1-c1cc2nc(C(=O)N3CCc4ccccc4[C@H]3C)cc(C3CC3)n2n1
InChIInChI=1S/C32H32FN5O3/c1-18-13-23(41-32(40)22-9-11-34-17-22)14-25(33)30(18)26-16-29-35-27(15-28(21-7-8-21)38(29)36-26)31(39)37-12-10-20-5-3-4-6-24(20)19(37)2/h3-6,13-16,19,21-22,34H,7-12,17H2,1-2H3/t19-,22?/m1/s1
InChIKeyIKQHJGGMBFMGPQ-LCQOSCCDSA-N
XLogP5.00
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.64
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluoro-5-methylphenyl] pyrrolidine-3-carboxylate?
The IUPAC name of [4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluoro-5-methylphenyl] pyrrolidine-3-carboxylate (CID 175033777) is [4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluoro-5-methylphenyl] pyrrolidine-3-carboxylate.
What is the SMILES notation for [4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluoro-5-methylphenyl] pyrrolidine-3-carboxylate?
The canonical SMILES for [4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluoro-5-methylphenyl] pyrrolidine-3-carboxylate is Cc1cc(OC(=O)C2CCNC2)cc(F)c1-c1cc2nc(C(=O)N3CCc4ccccc4[C@H]3C)cc(C3CC3)n2n1.
What is the InChIKey of [4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluoro-5-methylphenyl] pyrrolidine-3-carboxylate?
The InChIKey is IKQHJGGMBFMGPQ-LCQOSCCDSA-N. The full InChI is InChI=1S/C32H32FN5O3/c1-18-13-23(41-32(40)22-9-11-34-17-22)14-25(33)30(18)26-16-29-35-27(15-28(21-7-8-21)38(29)36-26)31(39)37-12-10-20-5-3-4-6-24(20)19(37)2/h3-6,13-16,19,21-22,34H,7-12,17H2,1-2H3/t19-,22?/m1/s1.
What are the key properties of [4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluoro-5-methylphenyl] pyrrolidine-3-carboxylate?
[4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluoro-5-methylphenyl] pyrrolidine-3-carboxylate has a molecular weight of 553.64 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluoro-5-methylphenyl] pyrrolidine-3-carboxylate is sourced from PubChem (CID 175033777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).