2-[4,7-bis(carboxymethyl)-10-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C21H29ClF3N5O6 — CID 162536618

About 2-[4,7-bis(carboxymethyl)-10-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 162536618) has the molecular formula C21H29ClF3N5O6 and a molecular weight of 539.94 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4,7-bis(carboxymethyl)-10-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 162536618
• Molecular Formula: C21H29ClF3N5O6
• Molecular Weight: 539.94 g/mol
• Exact Mass: 539.18
• IUPAC Name: 2-[4,7-bis(carboxymethyl)-10-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: O=C(O)CN1CCN(CC(=O)O)CCN(Cc2ncc(C(F)(F)F)cc2Cl)CCN(CC(=O)O)CC1
• InChI: InChI=1S/C21H29ClF3N5O6/c22-16-9-15(21(23,24)25)10-26-17(16)11-27-1-3-28(12-18(31)32)5-7-30(14-20(35)36)8-6-29(4-2-27)13-19(33)34/h9-10H,1-8,11-14H2,(H,31,32)(H,33,34)(H,35,36)
• InChIKey: NSXIRFNNWIWPRY-UHFFFAOYSA-N
• XLogP: 0.73
• TPSA: 137.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.94
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 162536618) is 2-[4,7-bis(carboxymethyl)-10-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is O=C(O)CN1CCN(CC(=O)O)CCN(Cc2ncc(C(F)(F)F)cc2Cl)CCN(CC(=O)O)CC1.

What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is NSXIRFNNWIWPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClF3N5O6/c22-16-9-15(21(23,24)25)10-26-17(16)11-27-1-3-28(12-18(31)32)5-7-30(14-20(35)36)8-6-29(4-2-27)13-19(33)34/h9-10H,1-8,11-14H2,(H,31,32)(H,33,34)(H,35,36).

What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4,7-bis(carboxymethyl)-10-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 539.94 g/mol, XLogP of 0.73, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-bis(carboxymethyl)-10-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 162536618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).