3-[[4-[[3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]carbamoyl]-2-pyridinyl]amino]azetidine-1-carboxylic acid;bis(2,2,2-trifluoroacetic acid)

C26H29F6N5O8 — CID 118918282

About 3-[[4-[[3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]carbamoyl]-2-pyridinyl]amino]azetidine-1-carboxylic acid;bis(2,2,2-trifluoroacetic acid)

3-[[4-[[3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]carbamoyl]-2-pyridinyl]amino]azetidine-1-carboxylic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118918282) has the molecular formula C26H29F6N5O8 and a molecular weight of 653.53 g/mol. Its IUPAC name is 3-[[4-[[3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]carbamoyl]-2-pyridinyl]amino]azetidine-1-carboxylic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 3-[[4-[[3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]carbamoyl]-2-pyridinyl]amino]azetidine-1-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 118918282
• Molecular Formula: C26H29F6N5O8
• Molecular Weight: 653.53 g/mol
• Exact Mass: 653.19
• IUPAC Name: 3-[[4-[[3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]carbamoyl]-2-pyridinyl]amino]azetidine-1-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(NCC(O)CNC1Cc2ccccc2C1)c1ccnc(NC2CN(C(=O)O)C2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H27N5O4.2C2HF3O2/c28-19(10-24-17-7-14-3-1-2-4-15(14)8-17)11-25-21(29)16-5-6-23-20(9-16)26-18-12-27(13-18)22(30)31;2*3-2(4,5)1(6)7/h1-6,9,17-19,24,28H,7-8,10-13H2,(H,23,26)(H,25,29)(H,30,31);2*(H,6,7)
• InChIKey: WKWYBSFLUQLBBU-UHFFFAOYSA-N
• XLogP: 1.97
• TPSA: 201.42 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.53
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]carbamoyl]-2-pyridinyl]amino]azetidine-1-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 3-[[4-[[3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]carbamoyl]-2-pyridinyl]amino]azetidine-1-carboxylic acid;bis(2,2,2-trifluoroacetic acid) (CID 118918282) is 3-[[4-[[3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]carbamoyl]-2-pyridinyl]amino]azetidine-1-carboxylic acid;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 3-[[4-[[3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]carbamoyl]-2-pyridinyl]amino]azetidine-1-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 3-[[4-[[3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]carbamoyl]-2-pyridinyl]amino]azetidine-1-carboxylic acid;bis(2,2,2-trifluoroacetic acid) is O=C(NCC(O)CNC1Cc2ccccc2C1)c1ccnc(NC2CN(C(=O)O)C2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[[4-[[3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]carbamoyl]-2-pyridinyl]amino]azetidine-1-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is WKWYBSFLUQLBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4.2C2HF3O2/c28-19(10-24-17-7-14-3-1-2-4-15(14)8-17)11-25-21(29)16-5-6-23-20(9-16)26-18-12-27(13-18)22(30)31;2*3-2(4,5)1(6)7/h1-6,9,17-19,24,28H,7-8,10-13H2,(H,23,26)(H,25,29)(H,30,31);2*(H,6,7).

What are the key properties of 3-[[4-[[3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]carbamoyl]-2-pyridinyl]amino]azetidine-1-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?

3-[[4-[[3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]carbamoyl]-2-pyridinyl]amino]azetidine-1-carboxylic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 653.53 g/mol, XLogP of 1.97, 8 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]carbamoyl]-2-pyridinyl]amino]azetidine-1-carboxylic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118918282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).