propan-2-yl 2-[1-[(3R,4R)-4-cyclopropylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetate

C19H24FN3O2 — CID 90444436

IUPACpropan-2-yl 2-[1-[(3R,4R)-4-cyclopropylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetate
SMILESCC(C)OC(=O)Cc1nn([C@H]2CNC[C@H]2C2CC2)c2cc(F)ccc12
InChIInChI=1S/C19H24FN3O2/c1-11(2)25-19(24)8-16-14-6-5-13(20)7-17(14)23(22-16)18-10-21-9-15(18)12-3-4-12/h5-7,11-12,15,18,21H,3-4,8-10H2,1-2H3/t15-,18-/m0/s1
InChIKeyBOBYWNPDHGDDLH-YJBOKZPZSA-N
MW345.42 g/mol
LogP2.84
Rot. Bonds5

About propan-2-yl 2-[1-[(3R,4R)-4-cyclopropylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetate

propan-2-yl 2-[1-[(3R,4R)-4-cyclopropylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetate (PubChem CID 90444436) has the molecular formula C19H24FN3O2 and a molecular weight of 345.42 g/mol. Its IUPAC name is propan-2-yl 2-[1-[(3R,4R)-4-cyclopropylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[1-[(3R,4R)-4-cyclopropylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetate
PubChem CID90444436
Molecular FormulaC19H24FN3O2
Molecular Weight345.42 g/mol
Exact Mass345.19
IUPAC Namepropan-2-yl 2-[1-[(3R,4R)-4-cyclopropylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetate
SMILESCC(C)OC(=O)Cc1nn([C@H]2CNC[C@H]2C2CC2)c2cc(F)ccc12
InChIInChI=1S/C19H24FN3O2/c1-11(2)25-19(24)8-16-14-6-5-13(20)7-17(14)23(22-16)18-10-21-9-15(18)12-3-4-12/h5-7,11-12,15,18,21H,3-4,8-10H2,1-2H3/t15-,18-/m0/s1
InChIKeyBOBYWNPDHGDDLH-YJBOKZPZSA-N
XLogP2.84
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[1-[(3R,4R)-4-cyclopropylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetate?
The IUPAC name of propan-2-yl 2-[1-[(3R,4R)-4-cyclopropylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetate (CID 90444436) is propan-2-yl 2-[1-[(3R,4R)-4-cyclopropylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[1-[(3R,4R)-4-cyclopropylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetate?
The canonical SMILES for propan-2-yl 2-[1-[(3R,4R)-4-cyclopropylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetate is CC(C)OC(=O)Cc1nn([C@H]2CNC[C@H]2C2CC2)c2cc(F)ccc12.
What is the InChIKey of propan-2-yl 2-[1-[(3R,4R)-4-cyclopropylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetate?
The InChIKey is BOBYWNPDHGDDLH-YJBOKZPZSA-N. The full InChI is InChI=1S/C19H24FN3O2/c1-11(2)25-19(24)8-16-14-6-5-13(20)7-17(14)23(22-16)18-10-21-9-15(18)12-3-4-12/h5-7,11-12,15,18,21H,3-4,8-10H2,1-2H3/t15-,18-/m0/s1.
What are the key properties of propan-2-yl 2-[1-[(3R,4R)-4-cyclopropylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetate?
propan-2-yl 2-[1-[(3R,4R)-4-cyclopropylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetate has a molecular weight of 345.42 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[1-[(3R,4R)-4-cyclopropylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetate is sourced from PubChem (CID 90444436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).