1-[2-[2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-4-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridin-3-ylindazole-3-carboxamide

C35H33FN8O3 — CID 134222443

IUPAC1-[2-[2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-4-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridin-3-ylindazole-3-carboxamide
SMILESCc1cc(NC(=O)C2CC(F)CN2C(=O)Cn2nc(C(N)=O)c3cc(-c4cccnc4)ccc32)cc(N2CCc3ccccc3C2)n1
InChIInChI=1S/C35H33FN8O3/c1-21-13-27(16-31(39-21)42-12-10-22-5-2-3-6-25(22)18-42)40-35(47)30-15-26(36)19-43(30)32(45)20-44-29-9-8-23(24-7-4-11-38-17-24)14-28(29)33(41-44)34(37)46/h2-9,11,13-14,16-17,26,30H,10,12,15,18-20H2,1H3,(H2,37,46)(H,39,40,47)
InChIKeyJNXFQWIKYQXJJY-UHFFFAOYSA-N
MW632.70 g/mol
LogP4.04
Rot. Bonds7

About 1-[2-[2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-4-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridin-3-ylindazole-3-carboxamide

1-[2-[2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-4-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridin-3-ylindazole-3-carboxamide (PubChem CID 134222443) has the molecular formula C35H33FN8O3 and a molecular weight of 632.70 g/mol. Its IUPAC name is 1-[2-[2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-4-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridin-3-ylindazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-4-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridin-3-ylindazole-3-carboxamide
PubChem CID134222443
Molecular FormulaC35H33FN8O3
Molecular Weight632.70 g/mol
Exact Mass632.27
IUPAC Name1-[2-[2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-4-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridin-3-ylindazole-3-carboxamide
SMILESCc1cc(NC(=O)C2CC(F)CN2C(=O)Cn2nc(C(N)=O)c3cc(-c4cccnc4)ccc32)cc(N2CCc3ccccc3C2)n1
InChIInChI=1S/C35H33FN8O3/c1-21-13-27(16-31(39-21)42-12-10-22-5-2-3-6-25(22)18-42)40-35(47)30-15-26(36)19-43(30)32(45)20-44-29-9-8-23(24-7-4-11-38-17-24)14-28(29)33(41-44)34(37)46/h2-9,11,13-14,16-17,26,30H,10,12,15,18-20H2,1H3,(H2,37,46)(H,39,40,47)
InChIKeyJNXFQWIKYQXJJY-UHFFFAOYSA-N
XLogP4.04
TPSA139.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.70
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[2-[2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-4-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridin-3-ylindazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-4-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridin-3-ylindazole-3-carboxamide?
The IUPAC name of 1-[2-[2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-4-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridin-3-ylindazole-3-carboxamide (CID 134222443) is 1-[2-[2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-4-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridin-3-ylindazole-3-carboxamide.
What is the SMILES notation for 1-[2-[2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-4-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridin-3-ylindazole-3-carboxamide?
The canonical SMILES for 1-[2-[2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-4-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridin-3-ylindazole-3-carboxamide is Cc1cc(NC(=O)C2CC(F)CN2C(=O)Cn2nc(C(N)=O)c3cc(-c4cccnc4)ccc32)cc(N2CCc3ccccc3C2)n1.
What is the InChIKey of 1-[2-[2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-4-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridin-3-ylindazole-3-carboxamide?
The InChIKey is JNXFQWIKYQXJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33FN8O3/c1-21-13-27(16-31(39-21)42-12-10-22-5-2-3-6-25(22)18-42)40-35(47)30-15-26(36)19-43(30)32(45)20-44-29-9-8-23(24-7-4-11-38-17-24)14-28(29)33(41-44)34(37)46/h2-9,11,13-14,16-17,26,30H,10,12,15,18-20H2,1H3,(H2,37,46)(H,39,40,47).
What are the key properties of 1-[2-[2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-4-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridin-3-ylindazole-3-carboxamide?
1-[2-[2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-4-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridin-3-ylindazole-3-carboxamide has a molecular weight of 632.70 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-4-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridin-3-ylindazole-3-carboxamide is sourced from PubChem (CID 134222443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).