3-[1-[[5-(4,5-difluoro-1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]methyl-methylamino]cyclopropyl]benzoic acid

C27H25F2N5O3 — CID 155259970

IUPAC3-[1-[[5-(4,5-difluoro-1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]methyl-methylamino]cyclopropyl]benzoic acid
SMILESCN(Cc1cnn2c1CN(C(=O)c1cc3c(F)c(F)ccc3[nH]1)CC2)C1(c2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C27H25F2N5O3/c1-32(27(7-8-27)18-4-2-3-16(11-18)26(36)37)14-17-13-30-34-10-9-33(15-23(17)34)25(35)22-12-19-21(31-22)6-5-20(28)24(19)29/h2-6,11-13,31H,7-10,14-15H2,1H3,(H,36,37)
InChIKeyCTWBLGQMPHUREI-UHFFFAOYSA-N
MW505.53 g/mol
LogP4.12
Rot. Bonds6

About 3-[1-[[5-(4,5-difluoro-1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]methyl-methylamino]cyclopropyl]benzoic acid

3-[1-[[5-(4,5-difluoro-1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]methyl-methylamino]cyclopropyl]benzoic acid (PubChem CID 155259970) has the molecular formula C27H25F2N5O3 and a molecular weight of 505.53 g/mol. Its IUPAC name is 3-[1-[[5-(4,5-difluoro-1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]methyl-methylamino]cyclopropyl]benzoic acid.

Molecular Properties

Compound Name3-[1-[[5-(4,5-difluoro-1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]methyl-methylamino]cyclopropyl]benzoic acid
PubChem CID155259970
Molecular FormulaC27H25F2N5O3
Molecular Weight505.53 g/mol
Exact Mass505.19
IUPAC Name3-[1-[[5-(4,5-difluoro-1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]methyl-methylamino]cyclopropyl]benzoic acid
SMILESCN(Cc1cnn2c1CN(C(=O)c1cc3c(F)c(F)ccc3[nH]1)CC2)C1(c2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C27H25F2N5O3/c1-32(27(7-8-27)18-4-2-3-16(11-18)26(36)37)14-17-13-30-34-10-9-33(15-23(17)34)25(35)22-12-19-21(31-22)6-5-20(28)24(19)29/h2-6,11-13,31H,7-10,14-15H2,1H3,(H,36,37)
InChIKeyCTWBLGQMPHUREI-UHFFFAOYSA-N
XLogP4.12
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.53
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[1-[[5-(4,5-difluoro-1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]methyl-methylamino]cyclopropyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[5-(4,5-difluoro-1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]methyl-methylamino]cyclopropyl]benzoic acid?
The IUPAC name of 3-[1-[[5-(4,5-difluoro-1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]methyl-methylamino]cyclopropyl]benzoic acid (CID 155259970) is 3-[1-[[5-(4,5-difluoro-1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]methyl-methylamino]cyclopropyl]benzoic acid.
What is the SMILES notation for 3-[1-[[5-(4,5-difluoro-1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]methyl-methylamino]cyclopropyl]benzoic acid?
The canonical SMILES for 3-[1-[[5-(4,5-difluoro-1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]methyl-methylamino]cyclopropyl]benzoic acid is CN(Cc1cnn2c1CN(C(=O)c1cc3c(F)c(F)ccc3[nH]1)CC2)C1(c2cccc(C(=O)O)c2)CC1.
What is the InChIKey of 3-[1-[[5-(4,5-difluoro-1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]methyl-methylamino]cyclopropyl]benzoic acid?
The InChIKey is CTWBLGQMPHUREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N5O3/c1-32(27(7-8-27)18-4-2-3-16(11-18)26(36)37)14-17-13-30-34-10-9-33(15-23(17)34)25(35)22-12-19-21(31-22)6-5-20(28)24(19)29/h2-6,11-13,31H,7-10,14-15H2,1H3,(H,36,37).
What are the key properties of 3-[1-[[5-(4,5-difluoro-1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]methyl-methylamino]cyclopropyl]benzoic acid?
3-[1-[[5-(4,5-difluoro-1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]methyl-methylamino]cyclopropyl]benzoic acid has a molecular weight of 505.53 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[5-(4,5-difluoro-1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]methyl-methylamino]cyclopropyl]benzoic acid is sourced from PubChem (CID 155259970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).