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

C31H29FN6O4 — CID 139401472

IUPAC2-(1-fluoroethyl)-4-[[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]methyl]piperidine-1-carboxylic acid
SMILESCC(F)C1CC(Cn2nc(C(=O)Nc3ccc(-c4n[nH]c(=O)c5ccccc45)cc3)c3ccccc32)CCN1C(=O)O
InChIInChI=1S/C31H29FN6O4/c1-18(32)26-16-19(14-15-37(26)31(41)42)17-38-25-9-5-4-8-24(25)28(36-38)30(40)33-21-12-10-20(11-13-21)27-22-6-2-3-7-23(22)29(39)35-34-27/h2-13,18-19,26H,14-17H2,1H3,(H,33,40)(H,35,39)(H,41,42)
InChIKeyLHFVRBONMAAONO-UHFFFAOYSA-N
MW568.61 g/mol
LogP5.31
Rot. Bonds6

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

2-(1-fluoroethyl)-4-[[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]methyl]piperidine-1-carboxylic acid (PubChem CID 139401472) has the molecular formula C31H29FN6O4 and a molecular weight of 568.61 g/mol. Its IUPAC name is 2-(1-fluoroethyl)-4-[[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-(1-fluoroethyl)-4-[[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]methyl]piperidine-1-carboxylic acid
PubChem CID139401472
Molecular FormulaC31H29FN6O4
Molecular Weight568.61 g/mol
Exact Mass568.22
IUPAC Name2-(1-fluoroethyl)-4-[[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]methyl]piperidine-1-carboxylic acid
SMILESCC(F)C1CC(Cn2nc(C(=O)Nc3ccc(-c4n[nH]c(=O)c5ccccc45)cc3)c3ccccc32)CCN1C(=O)O
InChIInChI=1S/C31H29FN6O4/c1-18(32)26-16-19(14-15-37(26)31(41)42)17-38-25-9-5-4-8-24(25)28(36-38)30(40)33-21-12-10-20(11-13-21)27-22-6-2-3-7-23(22)29(39)35-34-27/h2-13,18-19,26H,14-17H2,1H3,(H,33,40)(H,35,39)(H,41,42)
InChIKeyLHFVRBONMAAONO-UHFFFAOYSA-N
XLogP5.31
TPSA133.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
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-(1-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-(1-fluoroethyl)-4-[[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]methyl]piperidine-1-carboxylic acid (CID 139401472) is 2-(1-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-(1-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-(1-fluoroethyl)-4-[[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]methyl]piperidine-1-carboxylic acid is CC(F)C1CC(Cn2nc(C(=O)Nc3ccc(-c4n[nH]c(=O)c5ccccc45)cc3)c3ccccc32)CCN1C(=O)O.
What is the InChIKey of 2-(1-fluoroethyl)-4-[[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]methyl]piperidine-1-carboxylic acid?
The InChIKey is LHFVRBONMAAONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN6O4/c1-18(32)26-16-19(14-15-37(26)31(41)42)17-38-25-9-5-4-8-24(25)28(36-38)30(40)33-21-12-10-20(11-13-21)27-22-6-2-3-7-23(22)29(39)35-34-27/h2-13,18-19,26H,14-17H2,1H3,(H,33,40)(H,35,39)(H,41,42).
What are the key properties of 2-(1-fluoroethyl)-4-[[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]methyl]piperidine-1-carboxylic acid?
2-(1-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, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-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 139401472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).