[5-amino-4-[(4-fluoro-2-pyridinyl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-[difluoro(phosphanyl)methyl]phenyl]methanone

C18H17ClF3N4OP — CID 134547297

IUPAC[5-amino-4-[(4-fluoro-2-pyridinyl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-[difluoro(phosphanyl)methyl]phenyl]methanone
SMILESNC1=C(Nc2cc(F)ccn2)CCN(C(=O)c2cccc(C(F)(F)P)c2Cl)C1
InChIInChI=1S/C18H17ClF3N4OP/c19-16-11(2-1-3-12(16)18(21,22)28)17(27)26-7-5-14(13(23)9-26)25-15-8-10(20)4-6-24-15/h1-4,6,8H,5,7,9,23,28H2,(H,24,25)
InChIKeyRDNREOOOXHEDNF-UHFFFAOYSA-N
MW428.78 g/mol
LogP3.93
Rot. Bonds4

About [5-amino-4-[(4-fluoro-2-pyridinyl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-[difluoro(phosphanyl)methyl]phenyl]methanone

[5-amino-4-[(4-fluoro-2-pyridinyl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-[difluoro(phosphanyl)methyl]phenyl]methanone (PubChem CID 134547297) has the molecular formula C18H17ClF3N4OP and a molecular weight of 428.78 g/mol. Its IUPAC name is [5-amino-4-[(4-fluoro-2-pyridinyl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-[difluoro(phosphanyl)methyl]phenyl]methanone.

Molecular Properties

Compound Name[5-amino-4-[(4-fluoro-2-pyridinyl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-[difluoro(phosphanyl)methyl]phenyl]methanone
PubChem CID134547297
Molecular FormulaC18H17ClF3N4OP
Molecular Weight428.78 g/mol
Exact Mass428.08
IUPAC Name[5-amino-4-[(4-fluoro-2-pyridinyl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-[difluoro(phosphanyl)methyl]phenyl]methanone
SMILESNC1=C(Nc2cc(F)ccn2)CCN(C(=O)c2cccc(C(F)(F)P)c2Cl)C1
InChIInChI=1S/C18H17ClF3N4OP/c19-16-11(2-1-3-12(16)18(21,22)28)17(27)26-7-5-14(13(23)9-26)25-15-8-10(20)4-6-24-15/h1-4,6,8H,5,7,9,23,28H2,(H,24,25)
InChIKeyRDNREOOOXHEDNF-UHFFFAOYSA-N
XLogP3.93
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.78
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[5-amino-4-(pyrimidin-2-ylamino)-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone
CID 129153070
[5-amino-4-[(4-ethylpyrimidin-2-yl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone
CID 134547348
[5-amino-4-[(2-methylpyrazol-3-yl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone
CID 129153101
[5-amino-4-(pyridin-2-ylamino)-3,6-dihydro-2H-pyridin-1-yl]-(2,3-dichloro-4-fluorophenyl)methanone
CID 129152961
[5-amino-4-[(5-fluoro-4-methyl-2-pyridinyl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[3-chloro-2-(trifluoromethyl)-4-pyridinyl]methanone
CID 129153235
(5-amino-4-anilino-3,6-dihydro-2H-pyridin-1-yl)-(2,3-dichlorophenyl)methanone
CID 129153045
(4-anilino-5-hydrazinyl-3,6-dihydro-2H-pyridin-1-yl)-[2-chloro-3-(trifluoromethyl)phenyl]methanone
CID 129152906
[5-amino-4-[(5-fluoro-4-methyl-2-pyridinyl)methylamino]-3,6-dihydro-2H-pyridin-1-yl]-[3-chloro-2-(trifluoromethyl)-4-pyridinyl]methanone
CID 134547386
[5-amino-4-[(5-phenylmethoxypyrimidin-2-yl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 134547397
[4-[amino-(4-fluorophenyl)methylidene]-3-methyliminopiperidin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone
CID 148767349
[2-chloro-3-(trifluoromethyl)phenyl]-(3,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)methanone
CID 152793936
[5-amino-4-[amino-(5-fluoropyrimidin-2-yl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 129152857

Frequently Asked Questions

What is the IUPAC name of [5-amino-4-[(4-fluoro-2-pyridinyl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-[difluoro(phosphanyl)methyl]phenyl]methanone?
The IUPAC name of [5-amino-4-[(4-fluoro-2-pyridinyl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-[difluoro(phosphanyl)methyl]phenyl]methanone (CID 134547297) is [5-amino-4-[(4-fluoro-2-pyridinyl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-[difluoro(phosphanyl)methyl]phenyl]methanone.
What is the SMILES notation for [5-amino-4-[(4-fluoro-2-pyridinyl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-[difluoro(phosphanyl)methyl]phenyl]methanone?
The canonical SMILES for [5-amino-4-[(4-fluoro-2-pyridinyl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-[difluoro(phosphanyl)methyl]phenyl]methanone is NC1=C(Nc2cc(F)ccn2)CCN(C(=O)c2cccc(C(F)(F)P)c2Cl)C1.
What is the InChIKey of [5-amino-4-[(4-fluoro-2-pyridinyl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-[difluoro(phosphanyl)methyl]phenyl]methanone?
The InChIKey is RDNREOOOXHEDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N4OP/c19-16-11(2-1-3-12(16)18(21,22)28)17(27)26-7-5-14(13(23)9-26)25-15-8-10(20)4-6-24-15/h1-4,6,8H,5,7,9,23,28H2,(H,24,25).
What are the key properties of [5-amino-4-[(4-fluoro-2-pyridinyl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-[difluoro(phosphanyl)methyl]phenyl]methanone?
[5-amino-4-[(4-fluoro-2-pyridinyl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-[difluoro(phosphanyl)methyl]phenyl]methanone has a molecular weight of 428.78 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-4-[(4-fluoro-2-pyridinyl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-[difluoro(phosphanyl)methyl]phenyl]methanone is sourced from PubChem (CID 134547297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).