3-[1-[[5-(6-chloro-5-fluoro-1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]-methylamino]cyclopropyl]benzoic acid

C27H23ClFN5O4 — CID 155260054

IUPAC3-[1-[[5-(6-chloro-5-fluoro-1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]-methylamino]cyclopropyl]benzoic acid
SMILESCN(C(=O)c1cnn2c1CN(C(=O)c1cc3cc(F)c(Cl)cc3[nH]1)CC2)C1(c2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C27H23ClFN5O4/c1-32(27(5-6-27)17-4-2-3-15(9-17)26(37)38)24(35)18-13-30-34-8-7-33(14-23(18)34)25(36)22-11-16-10-20(29)19(28)12-21(16)31-22/h2-4,9-13,31H,5-8,14H2,1H3,(H,37,38)
InChIKeyQVBFWRBYGYOJSC-UHFFFAOYSA-N
MW535.96 g/mol
LogP4.27
Rot. Bonds5

About 3-[1-[[5-(6-chloro-5-fluoro-1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]-methylamino]cyclopropyl]benzoic acid

3-[1-[[5-(6-chloro-5-fluoro-1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]-methylamino]cyclopropyl]benzoic acid (PubChem CID 155260054) has the molecular formula C27H23ClFN5O4 and a molecular weight of 535.96 g/mol. Its IUPAC name is 3-[1-[[5-(6-chloro-5-fluoro-1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]-methylamino]cyclopropyl]benzoic acid.

Molecular Properties

Compound Name3-[1-[[5-(6-chloro-5-fluoro-1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]-methylamino]cyclopropyl]benzoic acid
PubChem CID155260054
Molecular FormulaC27H23ClFN5O4
Molecular Weight535.96 g/mol
Exact Mass535.14
IUPAC Name3-[1-[[5-(6-chloro-5-fluoro-1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]-methylamino]cyclopropyl]benzoic acid
SMILESCN(C(=O)c1cnn2c1CN(C(=O)c1cc3cc(F)c(Cl)cc3[nH]1)CC2)C1(c2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C27H23ClFN5O4/c1-32(27(5-6-27)17-4-2-3-15(9-17)26(37)38)24(35)18-13-30-34-8-7-33(14-23(18)34)25(36)22-11-16-10-20(29)19(28)12-21(16)31-22/h2-4,9-13,31H,5-8,14H2,1H3,(H,37,38)
InChIKeyQVBFWRBYGYOJSC-UHFFFAOYSA-N
XLogP4.27
TPSA111.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.96
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[1-[[5-(6-chloro-5-fluoro-1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]-methylamino]cyclopropyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[5-(6-chloro-5-fluoro-1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]-methylamino]cyclopropyl]benzoic acid?
The IUPAC name of 3-[1-[[5-(6-chloro-5-fluoro-1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]-methylamino]cyclopropyl]benzoic acid (CID 155260054) is 3-[1-[[5-(6-chloro-5-fluoro-1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]-methylamino]cyclopropyl]benzoic acid.
What is the SMILES notation for 3-[1-[[5-(6-chloro-5-fluoro-1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]-methylamino]cyclopropyl]benzoic acid?
The canonical SMILES for 3-[1-[[5-(6-chloro-5-fluoro-1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]-methylamino]cyclopropyl]benzoic acid is CN(C(=O)c1cnn2c1CN(C(=O)c1cc3cc(F)c(Cl)cc3[nH]1)CC2)C1(c2cccc(C(=O)O)c2)CC1.
What is the InChIKey of 3-[1-[[5-(6-chloro-5-fluoro-1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]-methylamino]cyclopropyl]benzoic acid?
The InChIKey is QVBFWRBYGYOJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClFN5O4/c1-32(27(5-6-27)17-4-2-3-15(9-17)26(37)38)24(35)18-13-30-34-8-7-33(14-23(18)34)25(36)22-11-16-10-20(29)19(28)12-21(16)31-22/h2-4,9-13,31H,5-8,14H2,1H3,(H,37,38).
What are the key properties of 3-[1-[[5-(6-chloro-5-fluoro-1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]-methylamino]cyclopropyl]benzoic acid?
3-[1-[[5-(6-chloro-5-fluoro-1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]-methylamino]cyclopropyl]benzoic acid has a molecular weight of 535.96 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[5-(6-chloro-5-fluoro-1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]-methylamino]cyclopropyl]benzoic acid is sourced from PubChem (CID 155260054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).