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

C25H33F2N3O2 — CID 70884068

IUPACN-[(3R)-1-(3,5-difluorophenyl)-4-[[1-[4-(2,2-dimethylpropyl)-2-pyridinyl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)NC(Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cc(CC(C)(C)C)ccn2)CC1
InChIInChI=1S/C25H33F2N3O2/c1-16(31)30-21(11-18-9-19(26)13-20(27)10-18)22(32)15-29-25(6-7-25)23-12-17(5-8-28-23)14-24(2,3)4/h5,8-10,12-13,21-22,29,32H,6-7,11,14-15H2,1-4H3,(H,30,31)/t21?,22-/m1/s1
InChIKeyJLENWEHEDNWGTD-FOIFJWKZSA-N
MW445.55 g/mol
LogP3.64
Rot. Bonds9

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

N-[(3R)-1-(3,5-difluorophenyl)-4-[[1-[4-(2,2-dimethylpropyl)-2-pyridinyl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide (PubChem CID 70884068) has the molecular formula C25H33F2N3O2 and a molecular weight of 445.55 g/mol. Its IUPAC name is N-[(3R)-1-(3,5-difluorophenyl)-4-[[1-[4-(2,2-dimethylpropyl)-2-pyridinyl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(3R)-1-(3,5-difluorophenyl)-4-[[1-[4-(2,2-dimethylpropyl)-2-pyridinyl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide
PubChem CID70884068
Molecular FormulaC25H33F2N3O2
Molecular Weight445.55 g/mol
Exact Mass445.25
IUPAC NameN-[(3R)-1-(3,5-difluorophenyl)-4-[[1-[4-(2,2-dimethylpropyl)-2-pyridinyl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)NC(Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cc(CC(C)(C)C)ccn2)CC1
InChIInChI=1S/C25H33F2N3O2/c1-16(31)30-21(11-18-9-19(26)13-20(27)10-18)22(32)15-29-25(6-7-25)23-12-17(5-8-28-23)14-24(2,3)4/h5,8-10,12-13,21-22,29,32H,6-7,11,14-15H2,1-4H3,(H,30,31)/t21?,22-/m1/s1
InChIKeyJLENWEHEDNWGTD-FOIFJWKZSA-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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Related Compounds

N-[4-[[1-(4-tert-butyl-2-pyridinyl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 75967879
N-[(2S,3R)-4-[[1-[3-bromo-5-(2,2-dimethylpropyl)phenyl]cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 68538296
N-[(3R)-1-(3,5-difluorophenyl)-4-[[2-(2,2-dimethylpropyl)-4-pyridinyl]methylamino]-3-hydroxybutan-2-yl]acetamide
CID 70884092
N-[4-[[1-(4-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 58591487
N-[4-[[1-(3-tert-butylphenyl)-4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 58591460
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-prop-1-ynylphenyl)cyclopropyl]amino]butan-2-yl]acetamide
CID 68540572
N-[4-[[1-(3-tert-butyl-5-methylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 58591290
N-[(2S,3S)-4-[[1-(3-butan-2-ylphenyl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 69471470
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[3-(furan-3-yl)phenyl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide
CID 68667805
N-[4-[[1-[3-tert-butyl-4-(trifluoromethyl)phenyl]cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 58591470
N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)-4-hydroxyiminocyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 59733764
N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)-4-hydroxycyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 45486960

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-(3,5-difluorophenyl)-4-[[1-[4-(2,2-dimethylpropyl)-2-pyridinyl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide?
The IUPAC name of N-[(3R)-1-(3,5-difluorophenyl)-4-[[1-[4-(2,2-dimethylpropyl)-2-pyridinyl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide (CID 70884068) is N-[(3R)-1-(3,5-difluorophenyl)-4-[[1-[4-(2,2-dimethylpropyl)-2-pyridinyl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide.
What is the SMILES notation for N-[(3R)-1-(3,5-difluorophenyl)-4-[[1-[4-(2,2-dimethylpropyl)-2-pyridinyl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide?
The canonical SMILES for N-[(3R)-1-(3,5-difluorophenyl)-4-[[1-[4-(2,2-dimethylpropyl)-2-pyridinyl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide is CC(=O)NC(Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cc(CC(C)(C)C)ccn2)CC1.
What is the InChIKey of N-[(3R)-1-(3,5-difluorophenyl)-4-[[1-[4-(2,2-dimethylpropyl)-2-pyridinyl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide?
The InChIKey is JLENWEHEDNWGTD-FOIFJWKZSA-N. The full InChI is InChI=1S/C25H33F2N3O2/c1-16(31)30-21(11-18-9-19(26)13-20(27)10-18)22(32)15-29-25(6-7-25)23-12-17(5-8-28-23)14-24(2,3)4/h5,8-10,12-13,21-22,29,32H,6-7,11,14-15H2,1-4H3,(H,30,31)/t21?,22-/m1/s1.
What are the key properties of N-[(3R)-1-(3,5-difluorophenyl)-4-[[1-[4-(2,2-dimethylpropyl)-2-pyridinyl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide?
N-[(3R)-1-(3,5-difluorophenyl)-4-[[1-[4-(2,2-dimethylpropyl)-2-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-[(3R)-1-(3,5-difluorophenyl)-4-[[1-[4-(2,2-dimethylpropyl)-2-pyridinyl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 70884068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).