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

C25H33F2N3O2 — CID 52948683

IUPACN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[5-(2,2-dimethylpropyl)-3-pyridinyl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cncc(CC(C)(C)C)c2)CC1
InChIInChI=1S/C25H33F2N3O2/c1-16(31)30-22(10-17-8-20(26)11-21(27)9-17)23(32)15-29-25(5-6-25)19-7-18(13-28-14-19)12-24(2,3)4/h7-9,11,13-14,22-23,29,32H,5-6,10,12,15H2,1-4H3,(H,30,31)/t22-,23+/m0/s1
InChIKeyWETWCOGJYRYKDB-XZOQPEGZSA-N
MW445.55 g/mol
LogP3.64
Rot. Bonds9

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

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[5-(2,2-dimethylpropyl)-3-pyridinyl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide (PubChem CID 52948683) has the molecular formula C25H33F2N3O2 and a molecular weight of 445.55 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[5-(2,2-dimethylpropyl)-3-pyridinyl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[5-(2,2-dimethylpropyl)-3-pyridinyl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide
PubChem CID52948683
Molecular FormulaC25H33F2N3O2
Molecular Weight445.55 g/mol
Exact Mass445.25
IUPAC NameN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[5-(2,2-dimethylpropyl)-3-pyridinyl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cncc(CC(C)(C)C)c2)CC1
InChIInChI=1S/C25H33F2N3O2/c1-16(31)30-22(10-17-8-20(26)11-21(27)9-17)23(32)15-29-25(5-6-25)19-7-18(13-28-14-19)12-24(2,3)4/h7-9,11,13-14,22-23,29,32H,5-6,10,12,15H2,1-4H3,(H,30,31)/t22-,23+/m0/s1
InChIKeyWETWCOGJYRYKDB-XZOQPEGZSA-N
XLogP3.64
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[5-(2,2-dimethylpropyl)-3-pyridinyl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide?
The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[5-(2,2-dimethylpropyl)-3-pyridinyl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide (CID 52948683) is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[5-(2,2-dimethylpropyl)-3-pyridinyl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[5-(2,2-dimethylpropyl)-3-pyridinyl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[5-(2,2-dimethylpropyl)-3-pyridinyl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cncc(CC(C)(C)C)c2)CC1.
What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[5-(2,2-dimethylpropyl)-3-pyridinyl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide?
The InChIKey is WETWCOGJYRYKDB-XZOQPEGZSA-N. The full InChI is InChI=1S/C25H33F2N3O2/c1-16(31)30-22(10-17-8-20(26)11-21(27)9-17)23(32)15-29-25(5-6-25)19-7-18(13-28-14-19)12-24(2,3)4/h7-9,11,13-14,22-23,29,32H,5-6,10,12,15H2,1-4H3,(H,30,31)/t22-,23+/m0/s1.
What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[5-(2,2-dimethylpropyl)-3-pyridinyl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide?
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[5-(2,2-dimethylpropyl)-3-pyridinyl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide has a molecular weight of 445.55 g/mol, XLogP of 3.64, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[5-(2,2-dimethylpropyl)-3-pyridinyl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 52948683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).