4-cyclopentylimino-1-(3,5-difluorophenyl)-7-[(1-methylpyrrol-2-yl)methyl]-1,3,7-triazaspiro[4.4]nonan-2-one

C23H27F2N5O — CID 137298809

IUPAC4-cyclopentylimino-1-(3,5-difluorophenyl)-7-[(1-methylpyrrol-2-yl)methyl]-1,3,7-triazaspiro[4.4]nonan-2-one
SMILESCn1cccc1CN1CCC2(C1)/C(=N/C1CCCC1)NC(=O)N2c1cc(F)cc(F)c1
InChIInChI=1S/C23H27F2N5O/c1-28-9-4-7-19(28)14-29-10-8-23(15-29)21(26-18-5-2-3-6-18)27-22(31)30(23)20-12-16(24)11-17(25)13-20/h4,7,9,11-13,18H,2-3,5-6,8,10,14-15H2,1H3,(H,26,27,31)
InChIKeyDPFOWKQTBBQCCW-UHFFFAOYSA-N
MW427.50 g/mol
LogP3.82
Rot. Bonds4

About 4-cyclopentylimino-1-(3,5-difluorophenyl)-7-[(1-methylpyrrol-2-yl)methyl]-1,3,7-triazaspiro[4.4]nonan-2-one

4-cyclopentylimino-1-(3,5-difluorophenyl)-7-[(1-methylpyrrol-2-yl)methyl]-1,3,7-triazaspiro[4.4]nonan-2-one (PubChem CID 137298809) has the molecular formula C23H27F2N5O and a molecular weight of 427.50 g/mol. Its IUPAC name is 4-cyclopentylimino-1-(3,5-difluorophenyl)-7-[(1-methylpyrrol-2-yl)methyl]-1,3,7-triazaspiro[4.4]nonan-2-one.

Molecular Properties

Compound Name4-cyclopentylimino-1-(3,5-difluorophenyl)-7-[(1-methylpyrrol-2-yl)methyl]-1,3,7-triazaspiro[4.4]nonan-2-one
PubChem CID137298809
Molecular FormulaC23H27F2N5O
Molecular Weight427.50 g/mol
Exact Mass427.22
IUPAC Name4-cyclopentylimino-1-(3,5-difluorophenyl)-7-[(1-methylpyrrol-2-yl)methyl]-1,3,7-triazaspiro[4.4]nonan-2-one
SMILESCn1cccc1CN1CCC2(C1)/C(=N/C1CCCC1)NC(=O)N2c1cc(F)cc(F)c1
InChIInChI=1S/C23H27F2N5O/c1-28-9-4-7-19(28)14-29-10-8-23(15-29)21(26-18-5-2-3-6-18)27-22(31)30(23)20-12-16(24)11-17(25)13-20/h4,7,9,11-13,18H,2-3,5-6,8,10,14-15H2,1H3,(H,26,27,31)
InChIKeyDPFOWKQTBBQCCW-UHFFFAOYSA-N
XLogP3.82
TPSA52.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopentylimino-1-(3,5-difluorophenyl)-7-[(1-methylpyrrol-2-yl)methyl]-1,3,7-triazaspiro[4.4]nonan-2-one?
The IUPAC name of 4-cyclopentylimino-1-(3,5-difluorophenyl)-7-[(1-methylpyrrol-2-yl)methyl]-1,3,7-triazaspiro[4.4]nonan-2-one (CID 137298809) is 4-cyclopentylimino-1-(3,5-difluorophenyl)-7-[(1-methylpyrrol-2-yl)methyl]-1,3,7-triazaspiro[4.4]nonan-2-one.
What is the SMILES notation for 4-cyclopentylimino-1-(3,5-difluorophenyl)-7-[(1-methylpyrrol-2-yl)methyl]-1,3,7-triazaspiro[4.4]nonan-2-one?
The canonical SMILES for 4-cyclopentylimino-1-(3,5-difluorophenyl)-7-[(1-methylpyrrol-2-yl)methyl]-1,3,7-triazaspiro[4.4]nonan-2-one is Cn1cccc1CN1CCC2(C1)/C(=N/C1CCCC1)NC(=O)N2c1cc(F)cc(F)c1.
What is the InChIKey of 4-cyclopentylimino-1-(3,5-difluorophenyl)-7-[(1-methylpyrrol-2-yl)methyl]-1,3,7-triazaspiro[4.4]nonan-2-one?
The InChIKey is DPFOWKQTBBQCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N5O/c1-28-9-4-7-19(28)14-29-10-8-23(15-29)21(26-18-5-2-3-6-18)27-22(31)30(23)20-12-16(24)11-17(25)13-20/h4,7,9,11-13,18H,2-3,5-6,8,10,14-15H2,1H3,(H,26,27,31).
What are the key properties of 4-cyclopentylimino-1-(3,5-difluorophenyl)-7-[(1-methylpyrrol-2-yl)methyl]-1,3,7-triazaspiro[4.4]nonan-2-one?
4-cyclopentylimino-1-(3,5-difluorophenyl)-7-[(1-methylpyrrol-2-yl)methyl]-1,3,7-triazaspiro[4.4]nonan-2-one has a molecular weight of 427.50 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentylimino-1-(3,5-difluorophenyl)-7-[(1-methylpyrrol-2-yl)methyl]-1,3,7-triazaspiro[4.4]nonan-2-one is sourced from PubChem (CID 137298809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).