N-[(E)-N-[2-[4-[(3-fluoropiperidin-1-yl)methyl]phenyl]-6-methylidene-1-pyridinyl]-C-methylcarbonimidoyl]cyclopropanecarboxamide

C24H29FN4O — CID 143929822

IUPACN-[(E)-N-[2-[4-[(3-fluoropiperidin-1-yl)methyl]phenyl]-6-methylidene-1-pyridinyl]-C-methylcarbonimidoyl]cyclopropanecarboxamide
SMILESC=C1C=CC=C(c2ccc(CN3CCCC(F)C3)cc2)N1/N=C(\C)NC(=O)C1CC1
InChIInChI=1S/C24H29FN4O/c1-17-5-3-7-23(29(17)27-18(2)26-24(30)21-12-13-21)20-10-8-19(9-11-20)15-28-14-4-6-22(25)16-28/h3,5,7-11,21-22H,1,4,6,12-16H2,2H3,(H,26,27,30)
InChIKeyFFITYMOLJMRXHX-UHFFFAOYSA-N
MW408.52 g/mol
LogP4.21
Rot. Bonds5

About N-[(E)-N-[2-[4-[(3-fluoropiperidin-1-yl)methyl]phenyl]-6-methylidene-1-pyridinyl]-C-methylcarbonimidoyl]cyclopropanecarboxamide

N-[(E)-N-[2-[4-[(3-fluoropiperidin-1-yl)methyl]phenyl]-6-methylidene-1-pyridinyl]-C-methylcarbonimidoyl]cyclopropanecarboxamide (PubChem CID 143929822) has the molecular formula C24H29FN4O and a molecular weight of 408.52 g/mol. Its IUPAC name is N-[(E)-N-[2-[4-[(3-fluoropiperidin-1-yl)methyl]phenyl]-6-methylidene-1-pyridinyl]-C-methylcarbonimidoyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(E)-N-[2-[4-[(3-fluoropiperidin-1-yl)methyl]phenyl]-6-methylidene-1-pyridinyl]-C-methylcarbonimidoyl]cyclopropanecarboxamide
PubChem CID143929822
Molecular FormulaC24H29FN4O
Molecular Weight408.52 g/mol
Exact Mass408.23
IUPAC NameN-[(E)-N-[2-[4-[(3-fluoropiperidin-1-yl)methyl]phenyl]-6-methylidene-1-pyridinyl]-C-methylcarbonimidoyl]cyclopropanecarboxamide
SMILESC=C1C=CC=C(c2ccc(CN3CCCC(F)C3)cc2)N1/N=C(\C)NC(=O)C1CC1
InChIInChI=1S/C24H29FN4O/c1-17-5-3-7-23(29(17)27-18(2)26-24(30)21-12-13-21)20-10-8-19(9-11-20)15-28-14-4-6-22(25)16-28/h3,5,7-11,21-22H,1,4,6,12-16H2,2H3,(H,26,27,30)
InChIKeyFFITYMOLJMRXHX-UHFFFAOYSA-N
XLogP4.21
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-N-[2-[4-[(3-fluoropiperidin-1-yl)methyl]phenyl]-6-methylidene-1-pyridinyl]-C-methylcarbonimidoyl]cyclopropanecarboxamide?
The IUPAC name of N-[(E)-N-[2-[4-[(3-fluoropiperidin-1-yl)methyl]phenyl]-6-methylidene-1-pyridinyl]-C-methylcarbonimidoyl]cyclopropanecarboxamide (CID 143929822) is N-[(E)-N-[2-[4-[(3-fluoropiperidin-1-yl)methyl]phenyl]-6-methylidene-1-pyridinyl]-C-methylcarbonimidoyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(E)-N-[2-[4-[(3-fluoropiperidin-1-yl)methyl]phenyl]-6-methylidene-1-pyridinyl]-C-methylcarbonimidoyl]cyclopropanecarboxamide?
The canonical SMILES for N-[(E)-N-[2-[4-[(3-fluoropiperidin-1-yl)methyl]phenyl]-6-methylidene-1-pyridinyl]-C-methylcarbonimidoyl]cyclopropanecarboxamide is C=C1C=CC=C(c2ccc(CN3CCCC(F)C3)cc2)N1/N=C(\C)NC(=O)C1CC1.
What is the InChIKey of N-[(E)-N-[2-[4-[(3-fluoropiperidin-1-yl)methyl]phenyl]-6-methylidene-1-pyridinyl]-C-methylcarbonimidoyl]cyclopropanecarboxamide?
The InChIKey is FFITYMOLJMRXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O/c1-17-5-3-7-23(29(17)27-18(2)26-24(30)21-12-13-21)20-10-8-19(9-11-20)15-28-14-4-6-22(25)16-28/h3,5,7-11,21-22H,1,4,6,12-16H2,2H3,(H,26,27,30).
What are the key properties of N-[(E)-N-[2-[4-[(3-fluoropiperidin-1-yl)methyl]phenyl]-6-methylidene-1-pyridinyl]-C-methylcarbonimidoyl]cyclopropanecarboxamide?
N-[(E)-N-[2-[4-[(3-fluoropiperidin-1-yl)methyl]phenyl]-6-methylidene-1-pyridinyl]-C-methylcarbonimidoyl]cyclopropanecarboxamide has a molecular weight of 408.52 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-N-[2-[4-[(3-fluoropiperidin-1-yl)methyl]phenyl]-6-methylidene-1-pyridinyl]-C-methylcarbonimidoyl]cyclopropanecarboxamide is sourced from PubChem (CID 143929822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).