[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate

C18H15ClF2N2O4 — CID 7996781

IUPAC[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1ccc(OC(F)F)cc1)C(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C18H15ClF2N2O4/c1-11(17(25)23-15-8-5-13(19)10-22-15)26-16(24)9-4-12-2-6-14(7-3-12)27-18(20)21/h2-11,18H,1H3,(H,22,23,25)/b9-4+/t11-/m0/s1
InChIKeyQDPIWADXQPIQEH-VKJYCEFSSA-N
MW396.78 g/mol
LogP3.92
Rot. Bonds7

About [(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate

[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate (PubChem CID 7996781) has the molecular formula C18H15ClF2N2O4 and a molecular weight of 396.78 g/mol. Its IUPAC name is [(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
PubChem CID7996781
Molecular FormulaC18H15ClF2N2O4
Molecular Weight396.78 g/mol
Exact Mass396.07
IUPAC Name[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1ccc(OC(F)F)cc1)C(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C18H15ClF2N2O4/c1-11(17(25)23-15-8-5-13(19)10-22-15)26-16(24)9-4-12-2-6-14(7-3-12)27-18(20)21/h2-11,18H,1H3,(H,22,23,25)/b9-4+/t11-/m0/s1
InChIKeyQDPIWADXQPIQEH-VKJYCEFSSA-N
XLogP3.92
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.78
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7868011
(E)-N-(5-chloro-2-pyridinyl)-3-[4-(difluoromethoxy)phenyl]prop-2-enamide
CID 33327740
[1-(3-chloroanilino)-1-oxopropan-2-yl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 4211254
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 7766265
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 7780696
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 7786993
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850757
[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 8636355
(2R)-N-(5-chloro-2-pyridinyl)-2-(4-fluorophenoxy)propanamide
CID 42561555
[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 42983781
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 7996609
[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 7996760

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The IUPAC name of [(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate (CID 7996781) is [(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for [(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The canonical SMILES for [(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate is C[C@H](OC(=O)/C=C/c1ccc(OC(F)F)cc1)C(=O)Nc1ccc(Cl)cn1.
What is the InChIKey of [(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The InChIKey is QDPIWADXQPIQEH-VKJYCEFSSA-N. The full InChI is InChI=1S/C18H15ClF2N2O4/c1-11(17(25)23-15-8-5-13(19)10-22-15)26-16(24)9-4-12-2-6-14(7-3-12)27-18(20)21/h2-11,18H,1H3,(H,22,23,25)/b9-4+/t11-/m0/s1.
What are the key properties of [(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate has a molecular weight of 396.78 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 7996781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).