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-carbaldehyde

C30H28FN3O2 — CID 170110025

IUPAC2-[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-carbaldehyde
SMILESCCc1cc(C(=O)N2CCc3ccccc3[C@H]2C)cc2cc(-c3ccc(C4CC4C=O)cc3F)nn12
InChIInChI=1S/C30H28FN3O2/c1-3-23-12-21(30(36)33-11-10-19-6-4-5-7-25(19)18(33)2)13-24-16-29(32-34(23)24)26-9-8-20(15-28(26)31)27-14-22(27)17-35/h4-9,12-13,15-18,22,27H,3,10-11,14H2,1-2H3/t18-,22?,27?/m1/s1
InChIKeyYEIZGYQGNJGXAB-HKUGUXRHSA-N
MW481.57 g/mol
LogP5.76
Rot. Bonds5

About 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-carbaldehyde

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-carbaldehyde (PubChem CID 170110025) has the molecular formula C30H28FN3O2 and a molecular weight of 481.57 g/mol. Its IUPAC name is 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-carbaldehyde.

Molecular Properties

Compound Name2-[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-carbaldehyde
PubChem CID170110025
Molecular FormulaC30H28FN3O2
Molecular Weight481.57 g/mol
Exact Mass481.22
IUPAC Name2-[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-carbaldehyde
SMILESCCc1cc(C(=O)N2CCc3ccccc3[C@H]2C)cc2cc(-c3ccc(C4CC4C=O)cc3F)nn12
InChIInChI=1S/C30H28FN3O2/c1-3-23-12-21(30(36)33-11-10-19-6-4-5-7-25(19)18(33)2)13-24-16-29(32-34(23)24)26-9-8-20(15-28(26)31)27-14-22(27)17-35/h4-9,12-13,15-18,22,27H,3,10-11,14H2,1-2H3/t18-,22?,27?/m1/s1
InChIKeyYEIZGYQGNJGXAB-HKUGUXRHSA-N
XLogP5.76
TPSA54.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.57
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-carbaldehyde?
The IUPAC name of 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-carbaldehyde (CID 170110025) is 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-carbaldehyde.
What is the SMILES notation for 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-carbaldehyde?
The canonical SMILES for 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-carbaldehyde is CCc1cc(C(=O)N2CCc3ccccc3[C@H]2C)cc2cc(-c3ccc(C4CC4C=O)cc3F)nn12.
What is the InChIKey of 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-carbaldehyde?
The InChIKey is YEIZGYQGNJGXAB-HKUGUXRHSA-N. The full InChI is InChI=1S/C30H28FN3O2/c1-3-23-12-21(30(36)33-11-10-19-6-4-5-7-25(19)18(33)2)13-24-16-29(32-34(23)24)26-9-8-20(15-28(26)31)27-14-22(27)17-35/h4-9,12-13,15-18,22,27H,3,10-11,14H2,1-2H3/t18-,22?,27?/m1/s1.
What are the key properties of 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-carbaldehyde?
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-carbaldehyde has a molecular weight of 481.57 g/mol, XLogP of 5.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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-carbaldehyde is sourced from PubChem (CID 170110025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).