2-(2-fluoroethyl)-4-[[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]methyl]piperidine-1-carboxylic acid

C31H29FN6O4 — CID 139401473

IUPAC2-(2-fluoroethyl)-4-[[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]methyl]piperidine-1-carboxylic acid
SMILESO=C(Nc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1)c1nn(CC2CCN(C(=O)O)C(CCF)C2)c2ccccc12
InChIInChI=1S/C31H29FN6O4/c32-15-13-22-17-19(14-16-37(22)31(41)42)18-38-26-8-4-3-7-25(26)28(36-38)30(40)33-21-11-9-20(10-12-21)27-23-5-1-2-6-24(23)29(39)35-34-27/h1-12,19,22H,13-18H2,(H,33,40)(H,35,39)(H,41,42)
InChIKeyJSWRRDNGAIFBAM-UHFFFAOYSA-N
MW568.61 g/mol
LogP5.31
Rot. Bonds7

About 2-(2-fluoroethyl)-4-[[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]methyl]piperidine-1-carboxylic acid

2-(2-fluoroethyl)-4-[[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]methyl]piperidine-1-carboxylic acid (PubChem CID 139401473) has the molecular formula C31H29FN6O4 and a molecular weight of 568.61 g/mol. Its IUPAC name is 2-(2-fluoroethyl)-4-[[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-(2-fluoroethyl)-4-[[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]methyl]piperidine-1-carboxylic acid
PubChem CID139401473
Molecular FormulaC31H29FN6O4
Molecular Weight568.61 g/mol
Exact Mass568.22
IUPAC Name2-(2-fluoroethyl)-4-[[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]methyl]piperidine-1-carboxylic acid
SMILESO=C(Nc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1)c1nn(CC2CCN(C(=O)O)C(CCF)C2)c2ccccc12
InChIInChI=1S/C31H29FN6O4/c32-15-13-22-17-19(14-16-37(22)31(41)42)18-38-26-8-4-3-7-25(26)28(36-38)30(40)33-21-11-9-20(10-12-21)27-23-5-1-2-6-24(23)29(39)35-34-27/h1-12,19,22H,13-18H2,(H,33,40)(H,35,39)(H,41,42)
InChIKeyJSWRRDNGAIFBAM-UHFFFAOYSA-N
XLogP5.31
TPSA133.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.61
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoroethyl)-4-[[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]methyl]piperidine-1-carboxylic acid?
The IUPAC name of 2-(2-fluoroethyl)-4-[[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]methyl]piperidine-1-carboxylic acid (CID 139401473) is 2-(2-fluoroethyl)-4-[[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 2-(2-fluoroethyl)-4-[[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]methyl]piperidine-1-carboxylic acid?
The canonical SMILES for 2-(2-fluoroethyl)-4-[[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]methyl]piperidine-1-carboxylic acid is O=C(Nc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1)c1nn(CC2CCN(C(=O)O)C(CCF)C2)c2ccccc12.
What is the InChIKey of 2-(2-fluoroethyl)-4-[[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]methyl]piperidine-1-carboxylic acid?
The InChIKey is JSWRRDNGAIFBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN6O4/c32-15-13-22-17-19(14-16-37(22)31(41)42)18-38-26-8-4-3-7-25(26)28(36-38)30(40)33-21-11-9-20(10-12-21)27-23-5-1-2-6-24(23)29(39)35-34-27/h1-12,19,22H,13-18H2,(H,33,40)(H,35,39)(H,41,42).
What are the key properties of 2-(2-fluoroethyl)-4-[[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]methyl]piperidine-1-carboxylic acid?
2-(2-fluoroethyl)-4-[[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]methyl]piperidine-1-carboxylic acid has a molecular weight of 568.61 g/mol, XLogP of 5.31, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoroethyl)-4-[[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 139401473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).