N-[(3-chloro-4-pyridinyl)methyl]-3-fluoro-1-prop-2-enoylazetidine-3-carboxamide

C13H13ClFN3O2 — CID 172889058

IUPACN-[(3-chloro-4-pyridinyl)methyl]-3-fluoro-1-prop-2-enoylazetidine-3-carboxamide
SMILESC=CC(=O)N1CC(F)(C(=O)NCc2ccncc2Cl)C1
InChIInChI=1S/C13H13ClFN3O2/c1-2-11(19)18-7-13(15,8-18)12(20)17-5-9-3-4-16-6-10(9)14/h2-4,6H,1,5,7-8H2,(H,17,20)
InChIKeyDIDKBNVDADSKQD-UHFFFAOYSA-N
MW297.72 g/mol
LogP1.09
Rot. Bonds4

About N-[(3-chloro-4-pyridinyl)methyl]-3-fluoro-1-prop-2-enoylazetidine-3-carboxamide

N-[(3-chloro-4-pyridinyl)methyl]-3-fluoro-1-prop-2-enoylazetidine-3-carboxamide (PubChem CID 172889058) has the molecular formula C13H13ClFN3O2 and a molecular weight of 297.72 g/mol. Its IUPAC name is N-[(3-chloro-4-pyridinyl)methyl]-3-fluoro-1-prop-2-enoylazetidine-3-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-4-pyridinyl)methyl]-3-fluoro-1-prop-2-enoylazetidine-3-carboxamide
PubChem CID172889058
Molecular FormulaC13H13ClFN3O2
Molecular Weight297.72 g/mol
Exact Mass297.07
IUPAC NameN-[(3-chloro-4-pyridinyl)methyl]-3-fluoro-1-prop-2-enoylazetidine-3-carboxamide
SMILESC=CC(=O)N1CC(F)(C(=O)NCc2ccncc2Cl)C1
InChIInChI=1S/C13H13ClFN3O2/c1-2-11(19)18-7-13(15,8-18)12(20)17-5-9-3-4-16-6-10(9)14/h2-4,6H,1,5,7-8H2,(H,17,20)
InChIKeyDIDKBNVDADSKQD-UHFFFAOYSA-N
XLogP1.09
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.72
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-chloro-4-pyridinyl)methylcarbamic acid
CID 176952397
1-[3-fluoro-3-(pyrazin-2-ylmethyl)azetidin-1-yl]prop-2-en-1-one
CID 140960095
3-fluoro-N-(3-fluoro-5-methylphenyl)-1-prop-2-enoylazetidine-3-carboxamide
CID 172895714
2-[(3-chloro-4-pyridinyl)methylamino]cycloheptan-1-ol
CID 113394727
1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 60953087
[4-[[(3-chloro-4-pyridinyl)methylamino]methyl]phenyl]methanol
CID 107230962
N-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]-3-[4-(trifluoromethyl)-3-pyridinyl]propanamide
CID 172887673
2-(3-chloro-4-pyridinyl)-1-(1-hydroxy-4-methylcyclohexyl)ethanone
CID 103450636
2-[1-[[(3-chloro-4-pyridinyl)methylamino]methyl]cyclopropyl]ethanol
CID 114756635
(3R)-N-[(3-chloro-4-pyridinyl)methyl]-2,2,5,5-tetramethyloxolan-3-amine
CID 99632685
(5R,6S)-5-[(3-chloro-4-pyridinyl)methylamino]-6-phenylpiperidin-2-one;2,2,2-trifluoroacetic acid
CID 146136564
1-(3-chloro-4-pyridinyl)-3-methylbutan-2-one
CID 64989470

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-pyridinyl)methyl]-3-fluoro-1-prop-2-enoylazetidine-3-carboxamide?
The IUPAC name of N-[(3-chloro-4-pyridinyl)methyl]-3-fluoro-1-prop-2-enoylazetidine-3-carboxamide (CID 172889058) is N-[(3-chloro-4-pyridinyl)methyl]-3-fluoro-1-prop-2-enoylazetidine-3-carboxamide.
What is the SMILES notation for N-[(3-chloro-4-pyridinyl)methyl]-3-fluoro-1-prop-2-enoylazetidine-3-carboxamide?
The canonical SMILES for N-[(3-chloro-4-pyridinyl)methyl]-3-fluoro-1-prop-2-enoylazetidine-3-carboxamide is C=CC(=O)N1CC(F)(C(=O)NCc2ccncc2Cl)C1.
What is the InChIKey of N-[(3-chloro-4-pyridinyl)methyl]-3-fluoro-1-prop-2-enoylazetidine-3-carboxamide?
The InChIKey is DIDKBNVDADSKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN3O2/c1-2-11(19)18-7-13(15,8-18)12(20)17-5-9-3-4-16-6-10(9)14/h2-4,6H,1,5,7-8H2,(H,17,20).
What are the key properties of N-[(3-chloro-4-pyridinyl)methyl]-3-fluoro-1-prop-2-enoylazetidine-3-carboxamide?
N-[(3-chloro-4-pyridinyl)methyl]-3-fluoro-1-prop-2-enoylazetidine-3-carboxamide has a molecular weight of 297.72 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-pyridinyl)methyl]-3-fluoro-1-prop-2-enoylazetidine-3-carboxamide is sourced from PubChem (CID 172889058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).