2-[3-carbamoyl-6-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclopropyl]-5-fluoroindazol-1-yl]acetic acid

C22H20ClF2N5O4 — CID 130325149

IUPAC2-[3-carbamoyl-6-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclopropyl]-5-fluoroindazol-1-yl]acetic acid
SMILESNC(=O)c1nn(CC(=O)O)c2cc(C3CC3NCC(=O)NCc3cccc(Cl)c3F)c(F)cc12
InChIInChI=1S/C22H20ClF2N5O4/c23-14-3-1-2-10(20(14)25)7-28-18(31)8-27-16-5-12(16)11-6-17-13(4-15(11)24)21(22(26)34)29-30(17)9-19(32)33/h1-4,6,12,16,27H,5,7-9H2,(H2,26,34)(H,28,31)(H,32,33)
InChIKeyDTDLXALJHCOFFD-UHFFFAOYSA-N
MW491.88 g/mol
LogP1.91
Rot. Bonds9

About 2-[3-carbamoyl-6-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclopropyl]-5-fluoroindazol-1-yl]acetic acid

2-[3-carbamoyl-6-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclopropyl]-5-fluoroindazol-1-yl]acetic acid (PubChem CID 130325149) has the molecular formula C22H20ClF2N5O4 and a molecular weight of 491.88 g/mol. Its IUPAC name is 2-[3-carbamoyl-6-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclopropyl]-5-fluoroindazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-carbamoyl-6-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclopropyl]-5-fluoroindazol-1-yl]acetic acid
PubChem CID130325149
Molecular FormulaC22H20ClF2N5O4
Molecular Weight491.88 g/mol
Exact Mass491.12
IUPAC Name2-[3-carbamoyl-6-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclopropyl]-5-fluoroindazol-1-yl]acetic acid
SMILESNC(=O)c1nn(CC(=O)O)c2cc(C3CC3NCC(=O)NCc3cccc(Cl)c3F)c(F)cc12
InChIInChI=1S/C22H20ClF2N5O4/c23-14-3-1-2-10(20(14)25)7-28-18(31)8-27-16-5-12(16)11-6-17-13(4-15(11)24)21(22(26)34)29-30(17)9-19(32)33/h1-4,6,12,16,27H,5,7-9H2,(H2,26,34)(H,28,31)(H,32,33)
InChIKeyDTDLXALJHCOFFD-UHFFFAOYSA-N
XLogP1.91
TPSA139.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.88
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-carbamoyl-6-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclopropyl]-5-fluoroindazol-1-yl]acetic acid?
The IUPAC name of 2-[3-carbamoyl-6-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclopropyl]-5-fluoroindazol-1-yl]acetic acid (CID 130325149) is 2-[3-carbamoyl-6-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclopropyl]-5-fluoroindazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-carbamoyl-6-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclopropyl]-5-fluoroindazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-carbamoyl-6-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclopropyl]-5-fluoroindazol-1-yl]acetic acid is NC(=O)c1nn(CC(=O)O)c2cc(C3CC3NCC(=O)NCc3cccc(Cl)c3F)c(F)cc12.
What is the InChIKey of 2-[3-carbamoyl-6-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclopropyl]-5-fluoroindazol-1-yl]acetic acid?
The InChIKey is DTDLXALJHCOFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF2N5O4/c23-14-3-1-2-10(20(14)25)7-28-18(31)8-27-16-5-12(16)11-6-17-13(4-15(11)24)21(22(26)34)29-30(17)9-19(32)33/h1-4,6,12,16,27H,5,7-9H2,(H2,26,34)(H,28,31)(H,32,33).
What are the key properties of 2-[3-carbamoyl-6-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclopropyl]-5-fluoroindazol-1-yl]acetic acid?
2-[3-carbamoyl-6-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclopropyl]-5-fluoroindazol-1-yl]acetic acid has a molecular weight of 491.88 g/mol, XLogP of 1.91, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-carbamoyl-6-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclopropyl]-5-fluoroindazol-1-yl]acetic acid is sourced from PubChem (CID 130325149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).