(3S)-3-cyclopropyl-N-[(2S)-3-(2,6-difluoro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-pyridin-4-ylpropanamide

C22H27F2N3O2 — CID 165404905

IUPAC(3S)-3-cyclopropyl-N-[(2S)-3-(2,6-difluoro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-pyridin-4-ylpropanamide
SMILESCN(C)[C@H](CNC(=O)C[C@H](c1ccncc1)C1CC1)Cc1c(F)cc(O)cc1F
InChIInChI=1S/C22H27F2N3O2/c1-27(2)16(9-19-20(23)10-17(28)11-21(19)24)13-26-22(29)12-18(14-3-4-14)15-5-7-25-8-6-15/h5-8,10-11,14,16,18,28H,3-4,9,12-13H2,1-2H3,(H,26,29)/t16-,18-/m0/s1
InChIKeyOBRBZOHMRIYICZ-WMZOPIPTSA-N
MW403.47 g/mol
LogP3.24
Rot. Bonds9

About (3S)-3-cyclopropyl-N-[(2S)-3-(2,6-difluoro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-pyridin-4-ylpropanamide

(3S)-3-cyclopropyl-N-[(2S)-3-(2,6-difluoro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-pyridin-4-ylpropanamide (PubChem CID 165404905) has the molecular formula C22H27F2N3O2 and a molecular weight of 403.47 g/mol. Its IUPAC name is (3S)-3-cyclopropyl-N-[(2S)-3-(2,6-difluoro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-pyridin-4-ylpropanamide.

Molecular Properties

Compound Name(3S)-3-cyclopropyl-N-[(2S)-3-(2,6-difluoro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-pyridin-4-ylpropanamide
PubChem CID165404905
Molecular FormulaC22H27F2N3O2
Molecular Weight403.47 g/mol
Exact Mass403.21
IUPAC Name(3S)-3-cyclopropyl-N-[(2S)-3-(2,6-difluoro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-pyridin-4-ylpropanamide
SMILESCN(C)[C@H](CNC(=O)C[C@H](c1ccncc1)C1CC1)Cc1c(F)cc(O)cc1F
InChIInChI=1S/C22H27F2N3O2/c1-27(2)16(9-19-20(23)10-17(28)11-21(19)24)13-26-22(29)12-18(14-3-4-14)15-5-7-25-8-6-15/h5-8,10-11,14,16,18,28H,3-4,9,12-13H2,1-2H3,(H,26,29)/t16-,18-/m0/s1
InChIKeyOBRBZOHMRIYICZ-WMZOPIPTSA-N
XLogP3.24
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N'-hydroxy-N-[(2R)-1-[2-(4-hydroxyphenyl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-2-(2-methylpropyl)butanediamide
CID 44311313
deamino-Cys(1)-Tyr-Ile-Gln-Asn-Cys(1)-N(pyrid-4-ylmethyl)Gly-Leu-Gly-NH2
CID 118719841
deamino-Cys(1)-Tyr-Ile-Gln-Asn-Cys(1)-N(2-pyrid-4-ylethyl)Gly-Leu-Gly-NH2
CID 118719844
(3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-pyridin-3-ylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 127050532
(3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-pyridin-4-ylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 127052129
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-pyridin-4-ylpropanamide
CID 24818296
3-(2-hydroxy-5-methylphenyl)-3-phenyl-N-(pyridin-3-ylmethyl)propanamide
CID 2965131
4-[4-(2-fluoro-3-pyridinyl)phenyl]-N-(4-hydroxyphenyl)butanamide
CID 135335735
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2-pyridin-2-ylethyl)propanamide
CID 4879890
acetic acid;(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[ethyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]pentanamide
CID 14485209
acetic acid;(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[ethyl(2-pyridin-4-ylethyl)amino]-2-oxoethyl]pentanamide
CID 14485212
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(pyridin-4-ylmethyl)propanamide
CID 17540194

Frequently Asked Questions

What is the IUPAC name of (3S)-3-cyclopropyl-N-[(2S)-3-(2,6-difluoro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-pyridin-4-ylpropanamide?
The IUPAC name of (3S)-3-cyclopropyl-N-[(2S)-3-(2,6-difluoro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-pyridin-4-ylpropanamide (CID 165404905) is (3S)-3-cyclopropyl-N-[(2S)-3-(2,6-difluoro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-pyridin-4-ylpropanamide.
What is the SMILES notation for (3S)-3-cyclopropyl-N-[(2S)-3-(2,6-difluoro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-pyridin-4-ylpropanamide?
The canonical SMILES for (3S)-3-cyclopropyl-N-[(2S)-3-(2,6-difluoro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-pyridin-4-ylpropanamide is CN(C)[C@H](CNC(=O)C[C@H](c1ccncc1)C1CC1)Cc1c(F)cc(O)cc1F.
What is the InChIKey of (3S)-3-cyclopropyl-N-[(2S)-3-(2,6-difluoro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-pyridin-4-ylpropanamide?
The InChIKey is OBRBZOHMRIYICZ-WMZOPIPTSA-N. The full InChI is InChI=1S/C22H27F2N3O2/c1-27(2)16(9-19-20(23)10-17(28)11-21(19)24)13-26-22(29)12-18(14-3-4-14)15-5-7-25-8-6-15/h5-8,10-11,14,16,18,28H,3-4,9,12-13H2,1-2H3,(H,26,29)/t16-,18-/m0/s1.
What are the key properties of (3S)-3-cyclopropyl-N-[(2S)-3-(2,6-difluoro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-pyridin-4-ylpropanamide?
(3S)-3-cyclopropyl-N-[(2S)-3-(2,6-difluoro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-pyridin-4-ylpropanamide has a molecular weight of 403.47 g/mol, XLogP of 3.24, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-cyclopropyl-N-[(2S)-3-(2,6-difluoro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-pyridin-4-ylpropanamide is sourced from PubChem (CID 165404905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).