1-[4-[2-[4-[7-[(2-aminoacetyl)amino]-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]-3-chlorobenzoyl]piperidine-2-carboxylic acid

C34H27ClF3N7O6 — CID 90304121

IUPAC1-[4-[2-[4-[7-[(2-aminoacetyl)amino]-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]-3-chlorobenzoyl]piperidine-2-carboxylic acid
SMILESNCC(=O)Nc1cc2nc(-c3ccc(C#Cc4ccc(C(=O)N5CCCCC5C(=O)O)cc4Cl)cc3)cc(C(=O)NNC(=O)C(F)(F)F)c2cn1
InChIInChI=1S/C34H27ClF3N7O6/c35-24-13-21(31(48)45-12-2-1-3-27(45)32(49)50)11-10-19(24)7-4-18-5-8-20(9-6-18)25-14-22(30(47)43-44-33(51)34(36,37)38)23-17-40-28(15-26(23)41-25)42-29(46)16-39/h5-6,8-11,13-15,17,27H,1-3,12,16,39H2,(H,43,47)(H,44,51)(H,49,50)(H,40,42,46)
InChIKeyFWSKUNFZPJRBGE-UHFFFAOYSA-N
MW722.08 g/mol
LogP3.65
Rot. Bonds6

About 1-[4-[2-[4-[7-[(2-aminoacetyl)amino]-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]-3-chlorobenzoyl]piperidine-2-carboxylic acid

1-[4-[2-[4-[7-[(2-aminoacetyl)amino]-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]-3-chlorobenzoyl]piperidine-2-carboxylic acid (PubChem CID 90304121) has the molecular formula C34H27ClF3N7O6 and a molecular weight of 722.08 g/mol. Its IUPAC name is 1-[4-[2-[4-[7-[(2-aminoacetyl)amino]-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]-3-chlorobenzoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-[2-[4-[7-[(2-aminoacetyl)amino]-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]-3-chlorobenzoyl]piperidine-2-carboxylic acid
PubChem CID90304121
Molecular FormulaC34H27ClF3N7O6
Molecular Weight722.08 g/mol
Exact Mass721.17
IUPAC Name1-[4-[2-[4-[7-[(2-aminoacetyl)amino]-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]-3-chlorobenzoyl]piperidine-2-carboxylic acid
SMILESNCC(=O)Nc1cc2nc(-c3ccc(C#Cc4ccc(C(=O)N5CCCCC5C(=O)O)cc4Cl)cc3)cc(C(=O)NNC(=O)C(F)(F)F)c2cn1
InChIInChI=1S/C34H27ClF3N7O6/c35-24-13-21(31(48)45-12-2-1-3-27(45)32(49)50)11-10-19(24)7-4-18-5-8-20(9-6-18)25-14-22(30(47)43-44-33(51)34(36,37)38)23-17-40-28(15-26(23)41-25)42-29(46)16-39/h5-6,8-11,13-15,17,27H,1-3,12,16,39H2,(H,43,47)(H,44,51)(H,49,50)(H,40,42,46)
InChIKeyFWSKUNFZPJRBGE-UHFFFAOYSA-N
XLogP3.65
TPSA196.71 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500722.08
LogP ≤ 53.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[4-[2-[4-[7-[(2-aminoacetyl)amino]-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]-3-chlorobenzoyl]piperidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-[7-[(2-aminoacetyl)amino]-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]-3-chlorobenzoyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[4-[2-[4-[7-[(2-aminoacetyl)amino]-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]-3-chlorobenzoyl]piperidine-2-carboxylic acid (CID 90304121) is 1-[4-[2-[4-[7-[(2-aminoacetyl)amino]-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]-3-chlorobenzoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[4-[2-[4-[7-[(2-aminoacetyl)amino]-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]-3-chlorobenzoyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[4-[2-[4-[7-[(2-aminoacetyl)amino]-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]-3-chlorobenzoyl]piperidine-2-carboxylic acid is NCC(=O)Nc1cc2nc(-c3ccc(C#Cc4ccc(C(=O)N5CCCCC5C(=O)O)cc4Cl)cc3)cc(C(=O)NNC(=O)C(F)(F)F)c2cn1.
What is the InChIKey of 1-[4-[2-[4-[7-[(2-aminoacetyl)amino]-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]-3-chlorobenzoyl]piperidine-2-carboxylic acid?
The InChIKey is FWSKUNFZPJRBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27ClF3N7O6/c35-24-13-21(31(48)45-12-2-1-3-27(45)32(49)50)11-10-19(24)7-4-18-5-8-20(9-6-18)25-14-22(30(47)43-44-33(51)34(36,37)38)23-17-40-28(15-26(23)41-25)42-29(46)16-39/h5-6,8-11,13-15,17,27H,1-3,12,16,39H2,(H,43,47)(H,44,51)(H,49,50)(H,40,42,46).
What are the key properties of 1-[4-[2-[4-[7-[(2-aminoacetyl)amino]-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]-3-chlorobenzoyl]piperidine-2-carboxylic acid?
1-[4-[2-[4-[7-[(2-aminoacetyl)amino]-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]-3-chlorobenzoyl]piperidine-2-carboxylic acid has a molecular weight of 722.08 g/mol, XLogP of 3.65, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-[7-[(2-aminoacetyl)amino]-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]-3-chlorobenzoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 90304121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).