4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorobenzoic acid;4-[7-ethyl-5-(1-methyl-1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorobenzoic acid

C51H47F2N9O6 — CID 159674677

IUPAC4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorobenzoic acid;4-[7-ethyl-5-(1-methyl-1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorobenzoic acid
SMILESCCc1cc(C(=O)N2CCCc3ccccc3C2C)nc2cc(-c3ccc(C(=O)O)cc3F)nn12.CCc1cc(C(=O)N2CCn3cccc3C2C)nc2cc(-c3ccc(C(=O)O)cc3F)nn12
InChIInChI=1S/C27H25FN4O3.C24H22FN5O3/c1-3-19-14-24(26(33)31-12-6-8-17-7-4-5-9-20(17)16(31)2)29-25-15-23(30-32(19)25)21-11-10-18(27(34)35)13-22(21)28;1-3-16-12-20(23(31)29-10-9-28-8-4-5-21(28)14(29)2)26-22-13-19(27-30(16)22)17-7-6-15(24(32)33)11-18(17)25/h4-5,7,9-11,13-16H,3,6,8,12H2,1-2H3,(H,34,35);4-8,11-14H,3,9-10H2,1-2H3,(H,32,33)
InChIKeyMULFVVDMYLLBJQ-UHFFFAOYSA-N
MW919.99 g/mol
LogP8.76
Rot. Bonds8

About 4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorobenzoic acid;4-[7-ethyl-5-(1-methyl-1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorobenzoic acid

4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorobenzoic acid;4-[7-ethyl-5-(1-methyl-1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorobenzoic acid (PubChem CID 159674677) has the molecular formula C51H47F2N9O6 and a molecular weight of 919.99 g/mol. Its IUPAC name is 4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorobenzoic acid;4-[7-ethyl-5-(1-methyl-1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorobenzoic acid;4-[7-ethyl-5-(1-methyl-1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorobenzoic acid
PubChem CID159674677
Molecular FormulaC51H47F2N9O6
Molecular Weight919.99 g/mol
Exact Mass919.36
IUPAC Name4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorobenzoic acid;4-[7-ethyl-5-(1-methyl-1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorobenzoic acid
SMILESCCc1cc(C(=O)N2CCCc3ccccc3C2C)nc2cc(-c3ccc(C(=O)O)cc3F)nn12.CCc1cc(C(=O)N2CCn3cccc3C2C)nc2cc(-c3ccc(C(=O)O)cc3F)nn12
InChIInChI=1S/C27H25FN4O3.C24H22FN5O3/c1-3-19-14-24(26(33)31-12-6-8-17-7-4-5-9-20(17)16(31)2)29-25-15-23(30-32(19)25)21-11-10-18(27(34)35)13-22(21)28;1-3-16-12-20(23(31)29-10-9-28-8-4-5-21(28)14(29)2)26-22-13-19(27-30(16)22)17-7-6-15(24(32)33)11-18(17)25/h4-5,7,9-11,13-16H,3,6,8,12H2,1-2H3,(H,34,35);4-8,11-14H,3,9-10H2,1-2H3,(H,32,33)
InChIKeyMULFVVDMYLLBJQ-UHFFFAOYSA-N
XLogP8.76
TPSA180.53 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500919.99
LogP ≤ 58.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorobenzoic acid;4-[7-ethyl-5-(1-methyl-1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-amino-5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethyl)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-propan-2-ylbenzoic acid
CID 162644601
4-fluoro-3-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid
CID 146559582
2-fluoro-4-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid
CID 146559648
4-[5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethyl)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-propan-2-ylbenzoic acid
CID 162646700
2,5-difluoro-3-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid
CID 146559584
2-fluoro-3-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid
CID 146559591
3-fluoro-4-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid
CID 146559593
2,6-difluoro-4-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid
CID 146559611
2-fluoro-4-methyl-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid
CID 146559612
2-fluoro-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid
CID 146559614
3-fluoro-4-methyl-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid
CID 146559641
3-fluoro-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid
CID 146559650

Frequently Asked Questions

What is the IUPAC name of 4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorobenzoic acid;4-[7-ethyl-5-(1-methyl-1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorobenzoic acid;4-[7-ethyl-5-(1-methyl-1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorobenzoic acid (CID 159674677) is 4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorobenzoic acid;4-[7-ethyl-5-(1-methyl-1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorobenzoic acid;4-[7-ethyl-5-(1-methyl-1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorobenzoic acid;4-[7-ethyl-5-(1-methyl-1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorobenzoic acid is CCc1cc(C(=O)N2CCCc3ccccc3C2C)nc2cc(-c3ccc(C(=O)O)cc3F)nn12.CCc1cc(C(=O)N2CCn3cccc3C2C)nc2cc(-c3ccc(C(=O)O)cc3F)nn12.
What is the InChIKey of 4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorobenzoic acid;4-[7-ethyl-5-(1-methyl-1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorobenzoic acid?
The InChIKey is MULFVVDMYLLBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O3.C24H22FN5O3/c1-3-19-14-24(26(33)31-12-6-8-17-7-4-5-9-20(17)16(31)2)29-25-15-23(30-32(19)25)21-11-10-18(27(34)35)13-22(21)28;1-3-16-12-20(23(31)29-10-9-28-8-4-5-21(28)14(29)2)26-22-13-19(27-30(16)22)17-7-6-15(24(32)33)11-18(17)25/h4-5,7,9-11,13-16H,3,6,8,12H2,1-2H3,(H,34,35);4-8,11-14H,3,9-10H2,1-2H3,(H,32,33).
What are the key properties of 4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorobenzoic acid;4-[7-ethyl-5-(1-methyl-1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorobenzoic acid?
4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorobenzoic acid;4-[7-ethyl-5-(1-methyl-1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorobenzoic acid has a molecular weight of 919.99 g/mol, XLogP of 8.76, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorobenzoic acid;4-[7-ethyl-5-(1-methyl-1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 159674677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).