cyclopropyl 5-[1-[(4-fluorobenzoyl)amino]cyclopropyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopropane]-1-carboxylate

C23H22FN3O3 — CID 164609089

IUPACcyclopropyl 5-[1-[(4-fluorobenzoyl)amino]cyclopropyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopropane]-1-carboxylate
SMILESO=C(NC1(c2ccc3c(n2)C2(CC2)CN3C(=O)OC2CC2)CC1)c1ccc(F)cc1
InChIInChI=1S/C23H22FN3O3/c24-15-3-1-14(2-4-15)20(28)26-23(11-12-23)18-8-7-17-19(25-18)22(9-10-22)13-27(17)21(29)30-16-5-6-16/h1-4,7-8,16H,5-6,9-13H2,(H,26,28)
InChIKeyCPJKWUCJFGKBJA-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.79
Rot. Bonds4

About cyclopropyl 5-[1-[(4-fluorobenzoyl)amino]cyclopropyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopropane]-1-carboxylate

cyclopropyl 5-[1-[(4-fluorobenzoyl)amino]cyclopropyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopropane]-1-carboxylate (PubChem CID 164609089) has the molecular formula C23H22FN3O3 and a molecular weight of 407.45 g/mol. Its IUPAC name is cyclopropyl 5-[1-[(4-fluorobenzoyl)amino]cyclopropyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopropane]-1-carboxylate.

Molecular Properties

Compound Namecyclopropyl 5-[1-[(4-fluorobenzoyl)amino]cyclopropyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopropane]-1-carboxylate
PubChem CID164609089
Molecular FormulaC23H22FN3O3
Molecular Weight407.45 g/mol
Exact Mass407.16
IUPAC Namecyclopropyl 5-[1-[(4-fluorobenzoyl)amino]cyclopropyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopropane]-1-carboxylate
SMILESO=C(NC1(c2ccc3c(n2)C2(CC2)CN3C(=O)OC2CC2)CC1)c1ccc(F)cc1
InChIInChI=1S/C23H22FN3O3/c24-15-3-1-14(2-4-15)20(28)26-23(11-12-23)18-8-7-17-19(25-18)22(9-10-22)13-27(17)21(29)30-16-5-6-16/h1-4,7-8,16H,5-6,9-13H2,(H,26,28)
InChIKeyCPJKWUCJFGKBJA-UHFFFAOYSA-N
XLogP3.79
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl 5-[1-[(4-fluorobenzoyl)amino]cyclopropyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopropane]-1-carboxylate?
The IUPAC name of cyclopropyl 5-[1-[(4-fluorobenzoyl)amino]cyclopropyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopropane]-1-carboxylate (CID 164609089) is cyclopropyl 5-[1-[(4-fluorobenzoyl)amino]cyclopropyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopropane]-1-carboxylate.
What is the SMILES notation for cyclopropyl 5-[1-[(4-fluorobenzoyl)amino]cyclopropyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopropane]-1-carboxylate?
The canonical SMILES for cyclopropyl 5-[1-[(4-fluorobenzoyl)amino]cyclopropyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopropane]-1-carboxylate is O=C(NC1(c2ccc3c(n2)C2(CC2)CN3C(=O)OC2CC2)CC1)c1ccc(F)cc1.
What is the InChIKey of cyclopropyl 5-[1-[(4-fluorobenzoyl)amino]cyclopropyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopropane]-1-carboxylate?
The InChIKey is CPJKWUCJFGKBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O3/c24-15-3-1-14(2-4-15)20(28)26-23(11-12-23)18-8-7-17-19(25-18)22(9-10-22)13-27(17)21(29)30-16-5-6-16/h1-4,7-8,16H,5-6,9-13H2,(H,26,28).
What are the key properties of cyclopropyl 5-[1-[(4-fluorobenzoyl)amino]cyclopropyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopropane]-1-carboxylate?
cyclopropyl 5-[1-[(4-fluorobenzoyl)amino]cyclopropyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopropane]-1-carboxylate has a molecular weight of 407.45 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl 5-[1-[(4-fluorobenzoyl)amino]cyclopropyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopropane]-1-carboxylate is sourced from PubChem (CID 164609089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).