N-[(2S,3R)-4-[[1-(4-tert-butyl-2-pyridinyl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide

C24H31F2N3O2 — CID 52941347

IUPACN-[(2S,3R)-4-[[1-(4-tert-butyl-2-pyridinyl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cc(C(C)(C)C)ccn2)CC1
InChIInChI=1S/C24H31F2N3O2/c1-15(30)29-20(11-16-9-18(25)13-19(26)10-16)21(31)14-28-24(6-7-24)22-12-17(5-8-27-22)23(2,3)4/h5,8-10,12-13,20-21,28,31H,6-7,11,14H2,1-4H3,(H,29,30)/t20-,21+/m0/s1
InChIKeyVMNLOHRLVJTMIX-LEWJYISDSA-N
MW431.53 g/mol
LogP3.34
Rot. Bonds8

About N-[(2S,3R)-4-[[1-(4-tert-butyl-2-pyridinyl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide

N-[(2S,3R)-4-[[1-(4-tert-butyl-2-pyridinyl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (PubChem CID 52941347) has the molecular formula C24H31F2N3O2 and a molecular weight of 431.53 g/mol. Its IUPAC name is N-[(2S,3R)-4-[[1-(4-tert-butyl-2-pyridinyl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-[[1-(4-tert-butyl-2-pyridinyl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
PubChem CID52941347
Molecular FormulaC24H31F2N3O2
Molecular Weight431.53 g/mol
Exact Mass431.24
IUPAC NameN-[(2S,3R)-4-[[1-(4-tert-butyl-2-pyridinyl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cc(C(C)(C)C)ccn2)CC1
InChIInChI=1S/C24H31F2N3O2/c1-15(30)29-20(11-16-9-18(25)13-19(26)10-16)21(31)14-28-24(6-7-24)22-12-17(5-8-27-22)23(2,3)4/h5,8-10,12-13,20-21,28,31H,6-7,11,14H2,1-4H3,(H,29,30)/t20-,21+/m0/s1
InChIKeyVMNLOHRLVJTMIX-LEWJYISDSA-N
XLogP3.34
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-((2S,3R)-4-((3R,6S)-3-(3-tert-butylphenyl)-6-(pyridin-3-ylamino)piperidin-3-ylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)acetamide
CID 45486946
3-(1-((2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutylamino)cyclopropyl)-5-neopentylpyridine 1-oxide
CID 52945011
N-((2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-(5-neopentylpyridin-3-yl)cyclopropylamino)butan-2-yl)acetamide
CID 52948683
2-{2-[3-(Acetyl-tert-butyl-amino)-4-cyclohexyl-2-hydroxy-butylamino]-3-methyl-butyrylamino}-3-methyl-pentanoic acid (pyridin-2-ylmethyl)-amide
CID 90663590
(2R)-2-cyclohexyl-2-[[3-fluoro-6-[6-(trifluoromethyl)pyridin-3-yl]pyridin-2-yl]methylamino]ethanol
CID 68312414
(2R)-2-[[3-fluoro-6-[6-(trifluoromethyl)pyridin-3-yl]pyridin-2-yl]methylamino]-3,3-dimethylbutan-1-ol
CID 68312487
(3R)-3-[[3-fluoro-6-[6-(trifluoromethyl)pyridin-3-yl]pyridin-2-yl]methylamino]pentan-2-ol
CID 68312564
(3R)-3-({[5-fluoro-6'-(trifluoromethyl)-2,3'-bipyridin-6-yl]methyl}amino)-4-methylpentan-2-ol
CID 68312912
US11071788, Example M9
CID 121412811
N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]pyridine-4-carboxamide
CID 71717624
N-[[(2S,3S,4R)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]-1-(pyridin-2-ylmethyl)azetidin-2-yl]methyl]propanamide
CID 54651319
(2R,3R)-2-[[3-fluoro-6-[6-(trifluoromethyl)pyridin-3-yl]pyridin-2-yl]methylamino]butane-1,3-diol
CID 68312430

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[[1-(4-tert-butyl-2-pyridinyl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The IUPAC name of N-[(2S,3R)-4-[[1-(4-tert-butyl-2-pyridinyl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (CID 52941347) is N-[(2S,3R)-4-[[1-(4-tert-butyl-2-pyridinyl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-4-[[1-(4-tert-butyl-2-pyridinyl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-4-[[1-(4-tert-butyl-2-pyridinyl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cc(C(C)(C)C)ccn2)CC1.
What is the InChIKey of N-[(2S,3R)-4-[[1-(4-tert-butyl-2-pyridinyl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The InChIKey is VMNLOHRLVJTMIX-LEWJYISDSA-N. The full InChI is InChI=1S/C24H31F2N3O2/c1-15(30)29-20(11-16-9-18(25)13-19(26)10-16)21(31)14-28-24(6-7-24)22-12-17(5-8-27-22)23(2,3)4/h5,8-10,12-13,20-21,28,31H,6-7,11,14H2,1-4H3,(H,29,30)/t20-,21+/m0/s1.
What are the key properties of N-[(2S,3R)-4-[[1-(4-tert-butyl-2-pyridinyl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
N-[(2S,3R)-4-[[1-(4-tert-butyl-2-pyridinyl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide has a molecular weight of 431.53 g/mol, XLogP of 3.34, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-[[1-(4-tert-butyl-2-pyridinyl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 52941347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).