N-[(2R,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(7-methyl-5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)acetamide

C27H30F2N6O3 — CID 10239455

IUPACN-[(2R,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(7-methyl-5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)acetamide
SMILESCCc1cccc(CNC[C@@H](O)[C@@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2n[nH]c3nc(C)cc(=O)n23)c1
InChIInChI=1S/C27H30F2N6O3/c1-3-17-5-4-6-18(8-17)14-30-15-23(36)22(11-19-9-20(28)12-21(29)10-19)32-25(37)13-24-33-34-27-31-16(2)7-26(38)35(24)27/h4-10,12,22-23,30,36H,3,11,13-15H2,1-2H3,(H,31,34)(H,32,37)/t22-,23-/m1/s1
InChIKeyLMWRCRGHOXRDMF-DHIUTWEWSA-N
MW524.57 g/mol
LogP1.99
Rot. Bonds11

About N-[(2R,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(7-methyl-5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)acetamide

N-[(2R,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(7-methyl-5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)acetamide (PubChem CID 10239455) has the molecular formula C27H30F2N6O3 and a molecular weight of 524.57 g/mol. Its IUPAC name is N-[(2R,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(7-methyl-5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)acetamide.

Molecular Properties

Compound NameN-[(2R,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(7-methyl-5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)acetamide
PubChem CID10239455
Molecular FormulaC27H30F2N6O3
Molecular Weight524.57 g/mol
Exact Mass524.23
IUPAC NameN-[(2R,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(7-methyl-5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)acetamide
SMILESCCc1cccc(CNC[C@@H](O)[C@@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2n[nH]c3nc(C)cc(=O)n23)c1
InChIInChI=1S/C27H30F2N6O3/c1-3-17-5-4-6-18(8-17)14-30-15-23(36)22(11-19-9-20(28)12-21(29)10-19)32-25(37)13-24-33-34-27-31-16(2)7-26(38)35(24)27/h4-10,12,22-23,30,36H,3,11,13-15H2,1-2H3,(H,31,34)(H,32,37)/t22-,23-/m1/s1
InChIKeyLMWRCRGHOXRDMF-DHIUTWEWSA-N
XLogP1.99
TPSA124.41 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.57
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide
CID 58802332
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[2-(methanesulfonamido)-5-methyl-1,3-thiazol-4-yl]acetamide
CID 139979474
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-methyl-1H-pyrazole-3-carboxamide
CID 21086747
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(4-ethoxyphenyl)acetamide
CID 21086530
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 69025655
2-(1-butyl-2-oxo-4-pyridinyl)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide
CID 57487540
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylbenzamide
CID 159245492
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(3,5-dimethylpyrazol-1-yl)benzamide
CID 57487702
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(2,4-dimethoxyphenyl)acetamide
CID 57487592
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetamide
CID 57487544
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(2,5-dioxoimidazolidin-4-yl)acetamide
CID 58802798
2-(cyclohexen-1-yl)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide
CID 57487599

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(7-methyl-5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)acetamide?
The IUPAC name of N-[(2R,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(7-methyl-5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)acetamide (CID 10239455) is N-[(2R,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(7-methyl-5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)acetamide.
What is the SMILES notation for N-[(2R,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(7-methyl-5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)acetamide?
The canonical SMILES for N-[(2R,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(7-methyl-5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)acetamide is CCc1cccc(CNC[C@@H](O)[C@@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2n[nH]c3nc(C)cc(=O)n23)c1.
What is the InChIKey of N-[(2R,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(7-methyl-5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)acetamide?
The InChIKey is LMWRCRGHOXRDMF-DHIUTWEWSA-N. The full InChI is InChI=1S/C27H30F2N6O3/c1-3-17-5-4-6-18(8-17)14-30-15-23(36)22(11-19-9-20(28)12-21(29)10-19)32-25(37)13-24-33-34-27-31-16(2)7-26(38)35(24)27/h4-10,12,22-23,30,36H,3,11,13-15H2,1-2H3,(H,31,34)(H,32,37)/t22-,23-/m1/s1.
What are the key properties of N-[(2R,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(7-methyl-5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)acetamide?
N-[(2R,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(7-methyl-5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)acetamide has a molecular weight of 524.57 g/mol, XLogP of 1.99, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(7-methyl-5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 10239455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).