N-[1-[3-(4-chlorospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-5-yl)-2-fluorobenzoyl]azetidin-3-yl]acetamide

C21H20ClFN4O2 — CID 146537047

IUPACN-[1-[3-(4-chlorospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-5-yl)-2-fluorobenzoyl]azetidin-3-yl]acetamide
SMILESCC(=O)NC1CN(C(=O)c2cccc(-c3cnc4c(c3Cl)C3(CC3)CN4)c2F)C1
InChIInChI=1S/C21H20ClFN4O2/c1-11(28)26-12-8-27(9-12)20(29)14-4-2-3-13(18(14)23)15-7-24-19-16(17(15)22)21(5-6-21)10-25-19/h2-4,7,12H,5-6,8-10H2,1H3,(H,24,25)(H,26,28)
InChIKeyDTNYDLCNMHEDLW-UHFFFAOYSA-N
MW414.87 g/mol
LogP2.96
Rot. Bonds3

About N-[1-[3-(4-chlorospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-5-yl)-2-fluorobenzoyl]azetidin-3-yl]acetamide

N-[1-[3-(4-chlorospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-5-yl)-2-fluorobenzoyl]azetidin-3-yl]acetamide (PubChem CID 146537047) has the molecular formula C21H20ClFN4O2 and a molecular weight of 414.87 g/mol. Its IUPAC name is N-[1-[3-(4-chlorospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-5-yl)-2-fluorobenzoyl]azetidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[1-[3-(4-chlorospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-5-yl)-2-fluorobenzoyl]azetidin-3-yl]acetamide
PubChem CID146537047
Molecular FormulaC21H20ClFN4O2
Molecular Weight414.87 g/mol
Exact Mass414.13
IUPAC NameN-[1-[3-(4-chlorospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-5-yl)-2-fluorobenzoyl]azetidin-3-yl]acetamide
SMILESCC(=O)NC1CN(C(=O)c2cccc(-c3cnc4c(c3Cl)C3(CC3)CN4)c2F)C1
InChIInChI=1S/C21H20ClFN4O2/c1-11(28)26-12-8-27(9-12)20(29)14-4-2-3-13(18(14)23)15-7-24-19-16(17(15)22)21(5-6-21)10-25-19/h2-4,7,12H,5-6,8-10H2,1H3,(H,24,25)(H,26,28)
InChIKeyDTNYDLCNMHEDLW-UHFFFAOYSA-N
XLogP2.96
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.87
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(4-chlorospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-5-yl)-2-fluorobenzoyl]azetidin-3-yl]acetamide?
The IUPAC name of N-[1-[3-(4-chlorospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-5-yl)-2-fluorobenzoyl]azetidin-3-yl]acetamide (CID 146537047) is N-[1-[3-(4-chlorospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-5-yl)-2-fluorobenzoyl]azetidin-3-yl]acetamide.
What is the SMILES notation for N-[1-[3-(4-chlorospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-5-yl)-2-fluorobenzoyl]azetidin-3-yl]acetamide?
The canonical SMILES for N-[1-[3-(4-chlorospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-5-yl)-2-fluorobenzoyl]azetidin-3-yl]acetamide is CC(=O)NC1CN(C(=O)c2cccc(-c3cnc4c(c3Cl)C3(CC3)CN4)c2F)C1.
What is the InChIKey of N-[1-[3-(4-chlorospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-5-yl)-2-fluorobenzoyl]azetidin-3-yl]acetamide?
The InChIKey is DTNYDLCNMHEDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O2/c1-11(28)26-12-8-27(9-12)20(29)14-4-2-3-13(18(14)23)15-7-24-19-16(17(15)22)21(5-6-21)10-25-19/h2-4,7,12H,5-6,8-10H2,1H3,(H,24,25)(H,26,28).
What are the key properties of N-[1-[3-(4-chlorospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-5-yl)-2-fluorobenzoyl]azetidin-3-yl]acetamide?
N-[1-[3-(4-chlorospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-5-yl)-2-fluorobenzoyl]azetidin-3-yl]acetamide has a molecular weight of 414.87 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(4-chlorospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-5-yl)-2-fluorobenzoyl]azetidin-3-yl]acetamide is sourced from PubChem (CID 146537047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).