6-[4-[7-ethyl-5-(1-methyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-3-carboxylic acid

C30H27FN6O3 — CID 134431108

IUPAC6-[4-[7-ethyl-5-(1-methyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-3-carboxylic acid
SMILESCCc1cc(C(=O)N2CCCn3cccc3C2C)nc2cc(-c3ccc(-c4ccc(C(=O)O)cn4)cc3F)nn12
InChIInChI=1S/C30H27FN6O3/c1-3-21-15-26(29(38)36-13-5-12-35-11-4-6-27(35)18(36)2)33-28-16-25(34-37(21)28)22-9-7-19(14-23(22)31)24-10-8-20(17-32-24)30(39)40/h4,6-11,14-18H,3,5,12-13H2,1-2H3,(H,39,40)
InChIKeyYMRNWEWYSIYSPA-UHFFFAOYSA-N
MW538.58 g/mol
LogP5.27
Rot. Bonds5

About 6-[4-[7-ethyl-5-(1-methyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-3-carboxylic acid

6-[4-[7-ethyl-5-(1-methyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-3-carboxylic acid (PubChem CID 134431108) has the molecular formula C30H27FN6O3 and a molecular weight of 538.58 g/mol. Its IUPAC name is 6-[4-[7-ethyl-5-(1-methyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[7-ethyl-5-(1-methyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-3-carboxylic acid
PubChem CID134431108
Molecular FormulaC30H27FN6O3
Molecular Weight538.58 g/mol
Exact Mass538.21
IUPAC Name6-[4-[7-ethyl-5-(1-methyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-3-carboxylic acid
SMILESCCc1cc(C(=O)N2CCCn3cccc3C2C)nc2cc(-c3ccc(-c4ccc(C(=O)O)cn4)cc3F)nn12
InChIInChI=1S/C30H27FN6O3/c1-3-21-15-26(29(38)36-13-5-12-35-11-4-6-27(35)18(36)2)33-28-16-25(34-37(21)28)22-9-7-19(14-23(22)31)24-10-8-20(17-32-24)30(39)40/h4,6-11,14-18H,3,5,12-13H2,1-2H3,(H,39,40)
InChIKeyYMRNWEWYSIYSPA-UHFFFAOYSA-N
XLogP5.27
TPSA105.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.58
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[4-[7-ethyl-5-(1-methyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[7-ethyl-5-(1-methyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[4-[7-ethyl-5-(1-methyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-3-carboxylic acid (CID 134431108) is 6-[4-[7-ethyl-5-(1-methyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[4-[7-ethyl-5-(1-methyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[4-[7-ethyl-5-(1-methyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-3-carboxylic acid is CCc1cc(C(=O)N2CCCn3cccc3C2C)nc2cc(-c3ccc(-c4ccc(C(=O)O)cn4)cc3F)nn12.
What is the InChIKey of 6-[4-[7-ethyl-5-(1-methyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-3-carboxylic acid?
The InChIKey is YMRNWEWYSIYSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN6O3/c1-3-21-15-26(29(38)36-13-5-12-35-11-4-6-27(35)18(36)2)33-28-16-25(34-37(21)28)22-9-7-19(14-23(22)31)24-10-8-20(17-32-24)30(39)40/h4,6-11,14-18H,3,5,12-13H2,1-2H3,(H,39,40).
What are the key properties of 6-[4-[7-ethyl-5-(1-methyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-3-carboxylic acid?
6-[4-[7-ethyl-5-(1-methyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-3-carboxylic acid has a molecular weight of 538.58 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[7-ethyl-5-(1-methyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 134431108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).