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

C27H25ClFN5O4 — CID 155260055

IUPAC4-[1-[[5-(4-chloro-6-fluoro-5,6-dihydro-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)c1cc3c([nH]1)=CC(F)CC=3Cl)CC2)C1(c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C27H25ClFN5O4/c1-32(27(6-7-27)16-4-2-15(3-5-16)26(37)38)24(35)19-13-30-34-9-8-33(14-23(19)34)25(36)22-12-18-20(28)10-17(29)11-21(18)31-22/h2-5,11-13,17,31H,6-10,14H2,1H3,(H,37,38)
InChIKeyVZOSPEMEDWFPAW-UHFFFAOYSA-N
MW537.98 g/mol
LogP2.20
Rot. Bonds5

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

4-[1-[[5-(4-chloro-6-fluoro-5,6-dihydro-1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]-methylamino]cyclopropyl]benzoic acid (PubChem CID 155260055) has the molecular formula C27H25ClFN5O4 and a molecular weight of 537.98 g/mol. Its IUPAC name is 4-[1-[[5-(4-chloro-6-fluoro-5,6-dihydro-1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]-methylamino]cyclopropyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[[5-(4-chloro-6-fluoro-5,6-dihydro-1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]-methylamino]cyclopropyl]benzoic acid
PubChem CID155260055
Molecular FormulaC27H25ClFN5O4
Molecular Weight537.98 g/mol
Exact Mass537.16
IUPAC Name4-[1-[[5-(4-chloro-6-fluoro-5,6-dihydro-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)c1cc3c([nH]1)=CC(F)CC=3Cl)CC2)C1(c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C27H25ClFN5O4/c1-32(27(6-7-27)16-4-2-15(3-5-16)26(37)38)24(35)19-13-30-34-9-8-33(14-23(19)34)25(36)22-12-18-20(28)10-17(29)11-21(18)31-22/h2-5,11-13,17,31H,6-10,14H2,1H3,(H,37,38)
InChIKeyVZOSPEMEDWFPAW-UHFFFAOYSA-N
XLogP2.20
TPSA111.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.98
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[1-[[5-(4-chloro-6-fluoro-5,6-dihydro-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 4-[1-[[5-(4-chloro-6-fluoro-5,6-dihydro-1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]-methylamino]cyclopropyl]benzoic acid?
The IUPAC name of 4-[1-[[5-(4-chloro-6-fluoro-5,6-dihydro-1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]-methylamino]cyclopropyl]benzoic acid (CID 155260055) is 4-[1-[[5-(4-chloro-6-fluoro-5,6-dihydro-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 4-[1-[[5-(4-chloro-6-fluoro-5,6-dihydro-1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]-methylamino]cyclopropyl]benzoic acid?
The canonical SMILES for 4-[1-[[5-(4-chloro-6-fluoro-5,6-dihydro-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)c1cc3c([nH]1)=CC(F)CC=3Cl)CC2)C1(c2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[1-[[5-(4-chloro-6-fluoro-5,6-dihydro-1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]-methylamino]cyclopropyl]benzoic acid?
The InChIKey is VZOSPEMEDWFPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN5O4/c1-32(27(6-7-27)16-4-2-15(3-5-16)26(37)38)24(35)19-13-30-34-9-8-33(14-23(19)34)25(36)22-12-18-20(28)10-17(29)11-21(18)31-22/h2-5,11-13,17,31H,6-10,14H2,1H3,(H,37,38).
What are the key properties of 4-[1-[[5-(4-chloro-6-fluoro-5,6-dihydro-1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]-methylamino]cyclopropyl]benzoic acid?
4-[1-[[5-(4-chloro-6-fluoro-5,6-dihydro-1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]-methylamino]cyclopropyl]benzoic acid has a molecular weight of 537.98 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[5-(4-chloro-6-fluoro-5,6-dihydro-1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]-methylamino]cyclopropyl]benzoic acid is sourced from PubChem (CID 155260055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).