4-(aziridin-2-yl)-2-(4-chloro-2,5-difluorophenyl)-6-[1-cyclopropyl-2-(methylamino)ethyl]pyridin-3-ol

C19H20ClF2N3O — CID 169241006

IUPAC4-(aziridin-2-yl)-2-(4-chloro-2,5-difluorophenyl)-6-[1-cyclopropyl-2-(methylamino)ethyl]pyridin-3-ol
SMILESCNCC(c1cc(C2CN2)c(O)c(-c2cc(F)c(Cl)cc2F)n1)C1CC1
InChIInChI=1S/C19H20ClF2N3O/c1-23-7-12(9-2-3-9)16-5-11(17-8-24-17)19(26)18(25-16)10-4-15(22)13(20)6-14(10)21/h4-6,9,12,17,23-24,26H,2-3,7-8H2,1H3
InChIKeyJFEXHYVCHDVKBW-UHFFFAOYSA-N
MW379.84 g/mol
LogP3.74
Rot. Bonds6

About 4-(aziridin-2-yl)-2-(4-chloro-2,5-difluorophenyl)-6-[1-cyclopropyl-2-(methylamino)ethyl]pyridin-3-ol

4-(aziridin-2-yl)-2-(4-chloro-2,5-difluorophenyl)-6-[1-cyclopropyl-2-(methylamino)ethyl]pyridin-3-ol (PubChem CID 169241006) has the molecular formula C19H20ClF2N3O and a molecular weight of 379.84 g/mol. Its IUPAC name is 4-(aziridin-2-yl)-2-(4-chloro-2,5-difluorophenyl)-6-[1-cyclopropyl-2-(methylamino)ethyl]pyridin-3-ol.

Molecular Properties

Compound Name4-(aziridin-2-yl)-2-(4-chloro-2,5-difluorophenyl)-6-[1-cyclopropyl-2-(methylamino)ethyl]pyridin-3-ol
PubChem CID169241006
Molecular FormulaC19H20ClF2N3O
Molecular Weight379.84 g/mol
Exact Mass379.13
IUPAC Name4-(aziridin-2-yl)-2-(4-chloro-2,5-difluorophenyl)-6-[1-cyclopropyl-2-(methylamino)ethyl]pyridin-3-ol
SMILESCNCC(c1cc(C2CN2)c(O)c(-c2cc(F)c(Cl)cc2F)n1)C1CC1
InChIInChI=1S/C19H20ClF2N3O/c1-23-7-12(9-2-3-9)16-5-11(17-8-24-17)19(26)18(25-16)10-4-15(22)13(20)6-14(10)21/h4-6,9,12,17,23-24,26H,2-3,7-8H2,1H3
InChIKeyJFEXHYVCHDVKBW-UHFFFAOYSA-N
XLogP3.74
TPSA67.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.84
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

7-(3-chloro-4-fluorophenyl)-5-[1-cyclopropyl-2-(methylamino)ethyl]-2,3-dihydrofuro[2,3-c]pyridine-3-carboxamide
CID 169241274
8-chloro-3-methylquinoline-6-carbaldehyde;2-cyclopropyl-N-methyl-2-[3-methyl-7-(2,4,5-trifluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethanamine;hydroxylamine
CID 164911339
3-chloro-N-[(2R)-2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]-2-cyclopropylethyl]-8-methoxy-2-methylquinoline-6-carboxamide
CID 169264875
N-[2-[7-(3-chloro-4,5-difluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-cyclopropylethyl]formamide
CID 169240887
3-bromo-N-[2-[7-(5-chloro-2,4-difluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropylethyl]-8-methoxyquinoline-6-carboxamide
CID 164910918
2-cyclopropyl-N-methyl-2-(5-propan-2-yl-1,2-oxazol-3-yl)ethanamine
CID 83834276
2-(4-chloro-5-fluoro-6-methyl-2-pyridinyl)-2-cyclopropylethanol
CID 10799447
6-[(2S)-aziridin-2-yl]-4-chloro-2,3-dimethylphenol
CID 55263388
2-[(2S)-azetidin-2-yl]-6-chloro-4-methylphenol
CID 55265546
3-chloro-N-[2-[7-(4-chloro-3-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-cyclopropylethyl]-8-methoxy-2-methylquinoline-6-carboxamide;formaldehyde;methanamine
CID 164910750
(2S)-2-(4-chloro-2-fluorophenyl)aziridine
CID 55264086
2-(5-chloro-2,4-difluorophenyl)-6-(1-cyclopropylethenyl)-3-fluoropyridine
CID 169264972

Frequently Asked Questions

What is the IUPAC name of 4-(aziridin-2-yl)-2-(4-chloro-2,5-difluorophenyl)-6-[1-cyclopropyl-2-(methylamino)ethyl]pyridin-3-ol?
The IUPAC name of 4-(aziridin-2-yl)-2-(4-chloro-2,5-difluorophenyl)-6-[1-cyclopropyl-2-(methylamino)ethyl]pyridin-3-ol (CID 169241006) is 4-(aziridin-2-yl)-2-(4-chloro-2,5-difluorophenyl)-6-[1-cyclopropyl-2-(methylamino)ethyl]pyridin-3-ol.
What is the SMILES notation for 4-(aziridin-2-yl)-2-(4-chloro-2,5-difluorophenyl)-6-[1-cyclopropyl-2-(methylamino)ethyl]pyridin-3-ol?
The canonical SMILES for 4-(aziridin-2-yl)-2-(4-chloro-2,5-difluorophenyl)-6-[1-cyclopropyl-2-(methylamino)ethyl]pyridin-3-ol is CNCC(c1cc(C2CN2)c(O)c(-c2cc(F)c(Cl)cc2F)n1)C1CC1.
What is the InChIKey of 4-(aziridin-2-yl)-2-(4-chloro-2,5-difluorophenyl)-6-[1-cyclopropyl-2-(methylamino)ethyl]pyridin-3-ol?
The InChIKey is JFEXHYVCHDVKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF2N3O/c1-23-7-12(9-2-3-9)16-5-11(17-8-24-17)19(26)18(25-16)10-4-15(22)13(20)6-14(10)21/h4-6,9,12,17,23-24,26H,2-3,7-8H2,1H3.
What are the key properties of 4-(aziridin-2-yl)-2-(4-chloro-2,5-difluorophenyl)-6-[1-cyclopropyl-2-(methylamino)ethyl]pyridin-3-ol?
4-(aziridin-2-yl)-2-(4-chloro-2,5-difluorophenyl)-6-[1-cyclopropyl-2-(methylamino)ethyl]pyridin-3-ol has a molecular weight of 379.84 g/mol, XLogP of 3.74, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aziridin-2-yl)-2-(4-chloro-2,5-difluorophenyl)-6-[1-cyclopropyl-2-(methylamino)ethyl]pyridin-3-ol is sourced from PubChem (CID 169241006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).