N-[4-[chloro(difluoro)methoxy]phenyl]-6-[2-hydroxyethyl(methyl)amino]-5-[(E)-1-[3-(methylideneamino)-5-oxo-1,2-dihydropyrrol-4-yl]prop-1-en-2-yl]pyridine-3-carboxamide

C24H24ClF2N5O4 — CID 166662270

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-6-[2-hydroxyethyl(methyl)amino]-5-[(E)-1-[3-(methylideneamino)-5-oxo-1,2-dihydropyrrol-4-yl]prop-1-en-2-yl]pyridine-3-carboxamide
SMILESC=NC1=C(/C=C(\C)c2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cnc2N(C)CCO)C(=O)NC1
InChIInChI=1S/C24H24ClF2N5O4/c1-14(10-19-20(28-2)13-30-23(19)35)18-11-15(12-29-21(18)32(3)8-9-33)22(34)31-16-4-6-17(7-5-16)36-24(25,26)27/h4-7,10-12,33H,2,8-9,13H2,1,3H3,(H,30,35)(H,31,34)/b14-10+
InChIKeyHTUHJFHVYGOARG-GXDHUFHOSA-N
MW519.94 g/mol
LogP3.42
Rot. Bonds10

About N-[4-[chloro(difluoro)methoxy]phenyl]-6-[2-hydroxyethyl(methyl)amino]-5-[(E)-1-[3-(methylideneamino)-5-oxo-1,2-dihydropyrrol-4-yl]prop-1-en-2-yl]pyridine-3-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-6-[2-hydroxyethyl(methyl)amino]-5-[(E)-1-[3-(methylideneamino)-5-oxo-1,2-dihydropyrrol-4-yl]prop-1-en-2-yl]pyridine-3-carboxamide (PubChem CID 166662270) has the molecular formula C24H24ClF2N5O4 and a molecular weight of 519.94 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-6-[2-hydroxyethyl(methyl)amino]-5-[(E)-1-[3-(methylideneamino)-5-oxo-1,2-dihydropyrrol-4-yl]prop-1-en-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-6-[2-hydroxyethyl(methyl)amino]-5-[(E)-1-[3-(methylideneamino)-5-oxo-1,2-dihydropyrrol-4-yl]prop-1-en-2-yl]pyridine-3-carboxamide
PubChem CID166662270
Molecular FormulaC24H24ClF2N5O4
Molecular Weight519.94 g/mol
Exact Mass519.15
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-6-[2-hydroxyethyl(methyl)amino]-5-[(E)-1-[3-(methylideneamino)-5-oxo-1,2-dihydropyrrol-4-yl]prop-1-en-2-yl]pyridine-3-carboxamide
SMILESC=NC1=C(/C=C(\C)c2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cnc2N(C)CCO)C(=O)NC1
InChIInChI=1S/C24H24ClF2N5O4/c1-14(10-19-20(28-2)13-30-23(19)35)18-11-15(12-29-21(18)32(3)8-9-33)22(34)31-16-4-6-17(7-5-16)36-24(25,26)27/h4-7,10-12,33H,2,8-9,13H2,1,3H3,(H,30,35)(H,31,34)/b14-10+
InChIKeyHTUHJFHVYGOARG-GXDHUFHOSA-N
XLogP3.42
TPSA116.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.94
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[2-hydroxyethyl(methyl)amino]-5-[(E)-1-[3-(methylideneamino)-5-oxo-1,2-dihydropyrrol-4-yl]prop-1-en-2-yl]pyridine-3-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[2-hydroxyethyl(methyl)amino]-5-[(E)-1-[3-(methylideneamino)-5-oxo-1,2-dihydropyrrol-4-yl]prop-1-en-2-yl]pyridine-3-carboxamide (CID 166662270) is N-[4-[chloro(difluoro)methoxy]phenyl]-6-[2-hydroxyethyl(methyl)amino]-5-[(E)-1-[3-(methylideneamino)-5-oxo-1,2-dihydropyrrol-4-yl]prop-1-en-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[2-hydroxyethyl(methyl)amino]-5-[(E)-1-[3-(methylideneamino)-5-oxo-1,2-dihydropyrrol-4-yl]prop-1-en-2-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[2-hydroxyethyl(methyl)amino]-5-[(E)-1-[3-(methylideneamino)-5-oxo-1,2-dihydropyrrol-4-yl]prop-1-en-2-yl]pyridine-3-carboxamide is C=NC1=C(/C=C(\C)c2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cnc2N(C)CCO)C(=O)NC1.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[2-hydroxyethyl(methyl)amino]-5-[(E)-1-[3-(methylideneamino)-5-oxo-1,2-dihydropyrrol-4-yl]prop-1-en-2-yl]pyridine-3-carboxamide?
The InChIKey is HTUHJFHVYGOARG-GXDHUFHOSA-N. The full InChI is InChI=1S/C24H24ClF2N5O4/c1-14(10-19-20(28-2)13-30-23(19)35)18-11-15(12-29-21(18)32(3)8-9-33)22(34)31-16-4-6-17(7-5-16)36-24(25,26)27/h4-7,10-12,33H,2,8-9,13H2,1,3H3,(H,30,35)(H,31,34)/b14-10+.
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[2-hydroxyethyl(methyl)amino]-5-[(E)-1-[3-(methylideneamino)-5-oxo-1,2-dihydropyrrol-4-yl]prop-1-en-2-yl]pyridine-3-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-6-[2-hydroxyethyl(methyl)amino]-5-[(E)-1-[3-(methylideneamino)-5-oxo-1,2-dihydropyrrol-4-yl]prop-1-en-2-yl]pyridine-3-carboxamide has a molecular weight of 519.94 g/mol, XLogP of 3.42, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[2-hydroxyethyl(methyl)amino]-5-[(E)-1-[3-(methylideneamino)-5-oxo-1,2-dihydropyrrol-4-yl]prop-1-en-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 166662270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).