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

C22H27N5O4 — CID 118918283

IUPAC3-[[4-[[3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]carbamoyl]-2-pyridinyl]amino]azetidine-1-carboxylic acid
SMILESO=C(NCC(O)CNC1Cc2ccccc2C1)c1ccnc(NC2CN(C(=O)O)C2)c1
InChIInChI=1S/C22H27N5O4/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/h1-6,9,17-19,24,28H,7-8,10-13H2,(H,23,26)(H,25,29)(H,30,31)
InChIKeyKFKFFIUAWBMIQN-UHFFFAOYSA-N
MW425.49 g/mol
LogP0.70
Rot. Bonds8

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

3-[[4-[[3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]carbamoyl]-2-pyridinyl]amino]azetidine-1-carboxylic acid (PubChem CID 118918283) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 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.

Molecular Properties

Compound Name3-[[4-[[3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]carbamoyl]-2-pyridinyl]amino]azetidine-1-carboxylic acid
PubChem CID118918283
Molecular FormulaC22H27N5O4
Molecular Weight425.49 g/mol
Exact Mass425.21
IUPAC Name3-[[4-[[3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]carbamoyl]-2-pyridinyl]amino]azetidine-1-carboxylic acid
SMILESO=C(NCC(O)CNC1Cc2ccccc2C1)c1ccnc(NC2CN(C(=O)O)C2)c1
InChIInChI=1S/C22H27N5O4/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/h1-6,9,17-19,24,28H,7-8,10-13H2,(H,23,26)(H,25,29)(H,30,31)
InChIKeyKFKFFIUAWBMIQN-UHFFFAOYSA-N
XLogP0.70
TPSA126.82 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 50.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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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?
The IUPAC name of 3-[[4-[[3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]carbamoyl]-2-pyridinyl]amino]azetidine-1-carboxylic acid (CID 118918283) is 3-[[4-[[3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]carbamoyl]-2-pyridinyl]amino]azetidine-1-carboxylic 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?
The canonical SMILES for 3-[[4-[[3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]carbamoyl]-2-pyridinyl]amino]azetidine-1-carboxylic acid is O=C(NCC(O)CNC1Cc2ccccc2C1)c1ccnc(NC2CN(C(=O)O)C2)c1.
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?
The InChIKey is KFKFFIUAWBMIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4/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/h1-6,9,17-19,24,28H,7-8,10-13H2,(H,23,26)(H,25,29)(H,30,31).
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?
3-[[4-[[3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]carbamoyl]-2-pyridinyl]amino]azetidine-1-carboxylic acid has a molecular weight of 425.49 g/mol, XLogP of 0.70, 8 rotatable bonds, 5 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 118918283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).