(2S)-1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-pyridinyl]oxy]-N,2,4-trimethylpentan-2-amine;methyl N-[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-6-methyl-2-pyridinyl]-5-fluoro-2-pyridinyl]carbamate

C39H52ClF2N7O4 — CID 158710575

IUPAC(2S)-1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-pyridinyl]oxy]-N,2,4-trimethylpentan-2-amine;methyl N-[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-6-methyl-2-pyridinyl]-5-fluoro-2-pyridinyl]carbamate
SMILESCN[C@](C)(COc1ccc(-c2cc(Cl)ncc2F)nc1C)CC(C)C.COC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C)n2)c(F)cn1
InChIInChI=1S/C20H27FN4O3.C19H25ClFN3O/c1-12(2)9-20(4,22)11-28-17-7-6-16(24-13(17)3)14-8-18(23-10-15(14)21)25-19(26)27-5;1-12(2)9-19(4,22-5)11-25-17-7-6-16(24-13(17)3)14-8-18(20)23-10-15(14)21/h6-8,10,12H,9,11,22H2,1-5H3,(H,23,25,26);6-8,10,12,22H,9,11H2,1-5H3/t20-;19-/m00/s1
InChIKeyIIQXBGMTYSKRCV-VPRRGWHLSA-N
MW756.34 g/mol
LogP8.56
Rot. Bonds14

About (2S)-1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-pyridinyl]oxy]-N,2,4-trimethylpentan-2-amine;methyl N-[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-6-methyl-2-pyridinyl]-5-fluoro-2-pyridinyl]carbamate

(2S)-1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-pyridinyl]oxy]-N,2,4-trimethylpentan-2-amine;methyl N-[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-6-methyl-2-pyridinyl]-5-fluoro-2-pyridinyl]carbamate (PubChem CID 158710575) has the molecular formula C39H52ClF2N7O4 and a molecular weight of 756.34 g/mol. Its IUPAC name is (2S)-1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-pyridinyl]oxy]-N,2,4-trimethylpentan-2-amine;methyl N-[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-6-methyl-2-pyridinyl]-5-fluoro-2-pyridinyl]carbamate.

Molecular Properties

Compound Name(2S)-1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-pyridinyl]oxy]-N,2,4-trimethylpentan-2-amine;methyl N-[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-6-methyl-2-pyridinyl]-5-fluoro-2-pyridinyl]carbamate
PubChem CID158710575
Molecular FormulaC39H52ClF2N7O4
Molecular Weight756.34 g/mol
Exact Mass755.37
IUPAC Name(2S)-1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-pyridinyl]oxy]-N,2,4-trimethylpentan-2-amine;methyl N-[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-6-methyl-2-pyridinyl]-5-fluoro-2-pyridinyl]carbamate
SMILESCN[C@](C)(COc1ccc(-c2cc(Cl)ncc2F)nc1C)CC(C)C.COC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C)n2)c(F)cn1
InChIInChI=1S/C20H27FN4O3.C19H25ClFN3O/c1-12(2)9-20(4,22)11-28-17-7-6-16(24-13(17)3)14-8-18(23-10-15(14)21)25-19(26)27-5;1-12(2)9-19(4,22-5)11-25-17-7-6-16(24-13(17)3)14-8-18(20)23-10-15(14)21/h6-8,10,12H,9,11,22H2,1-5H3,(H,23,25,26);6-8,10,12,22H,9,11H2,1-5H3/t20-;19-/m00/s1
InChIKeyIIQXBGMTYSKRCV-VPRRGWHLSA-N
XLogP8.56
TPSA146.40 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.34
LogP ≤ 58.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (2S)-1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-pyridinyl]oxy]-N,2,4-trimethylpentan-2-amine;methyl N-[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-6-methyl-2-pyridinyl]-5-fluoro-2-pyridinyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

(2S)-1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
CID 118429797
tert-butyl N-[1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate
CID 137495428
[4-[5-[2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-6-methyl-2-pyridinyl]-5-fluoro-2-pyridinyl]carbamic acid
CID 118420181
N-[1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]methanimine
CID 123472685
[4-[5-(2-amino-2,4-dimethylpentoxy)-6-methyl-2-pyridinyl]-2-pyridinyl]carbamic acid
CID 118420194
methyl N-[8-[(2S)-2-amino-2,4-dimethylpentoxy]-9-fluoro-5H-chromeno[3,4-c]pyridin-2-yl]carbamate
CID 122449352
methyl N-[4-[4-[(2S)-2,4-dimethyl-2-(methylamino)pentoxy]-1,3-benzothiazol-7-yl]-2-pyridinyl]carbamate
CID 145286323
methyl N-[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-4-(difluoromethyl)-2-pyridinyl]-2-pyridinyl]carbamate
CID 118429774
tert-butyl N-[(2S)-1-[[6-(6-isocyanopyrazolo[1,5-a]pyrimidin-3-yl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate;(2S)-1-[[6-(6-isocyanopyrazolo[1,5-a]pyrimidin-3-yl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
CID 158315907
methyl N-[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]pyrimidin-2-yl]-2-pyridinyl]carbamate
CID 118429813
methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-chlorophenyl]pyrimidin-2-yl]carbamate;methyl N-[4-[3-chloro-4-[(2S)-2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]phenyl]pyrimidin-2-yl]carbamate
CID 160961778
methyl N-[4-[5-(2-amino-2,4-dimethylpentoxy)-6-(fluoromethyl)-2-pyridinyl]pyrimidin-2-yl]carbamate
CID 135390521

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-pyridinyl]oxy]-N,2,4-trimethylpentan-2-amine;methyl N-[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-6-methyl-2-pyridinyl]-5-fluoro-2-pyridinyl]carbamate?
The IUPAC name of (2S)-1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-pyridinyl]oxy]-N,2,4-trimethylpentan-2-amine;methyl N-[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-6-methyl-2-pyridinyl]-5-fluoro-2-pyridinyl]carbamate (CID 158710575) is (2S)-1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-pyridinyl]oxy]-N,2,4-trimethylpentan-2-amine;methyl N-[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-6-methyl-2-pyridinyl]-5-fluoro-2-pyridinyl]carbamate.
What is the SMILES notation for (2S)-1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-pyridinyl]oxy]-N,2,4-trimethylpentan-2-amine;methyl N-[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-6-methyl-2-pyridinyl]-5-fluoro-2-pyridinyl]carbamate?
The canonical SMILES for (2S)-1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-pyridinyl]oxy]-N,2,4-trimethylpentan-2-amine;methyl N-[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-6-methyl-2-pyridinyl]-5-fluoro-2-pyridinyl]carbamate is CN[C@](C)(COc1ccc(-c2cc(Cl)ncc2F)nc1C)CC(C)C.COC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C)n2)c(F)cn1.
What is the InChIKey of (2S)-1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-pyridinyl]oxy]-N,2,4-trimethylpentan-2-amine;methyl N-[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-6-methyl-2-pyridinyl]-5-fluoro-2-pyridinyl]carbamate?
The InChIKey is IIQXBGMTYSKRCV-VPRRGWHLSA-N. The full InChI is InChI=1S/C20H27FN4O3.C19H25ClFN3O/c1-12(2)9-20(4,22)11-28-17-7-6-16(24-13(17)3)14-8-18(23-10-15(14)21)25-19(26)27-5;1-12(2)9-19(4,22-5)11-25-17-7-6-16(24-13(17)3)14-8-18(20)23-10-15(14)21/h6-8,10,12H,9,11,22H2,1-5H3,(H,23,25,26);6-8,10,12,22H,9,11H2,1-5H3/t20-;19-/m00/s1.
What are the key properties of (2S)-1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-pyridinyl]oxy]-N,2,4-trimethylpentan-2-amine;methyl N-[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-6-methyl-2-pyridinyl]-5-fluoro-2-pyridinyl]carbamate?
(2S)-1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-pyridinyl]oxy]-N,2,4-trimethylpentan-2-amine;methyl N-[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-6-methyl-2-pyridinyl]-5-fluoro-2-pyridinyl]carbamate has a molecular weight of 756.34 g/mol, XLogP of 8.56, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-pyridinyl]oxy]-N,2,4-trimethylpentan-2-amine;methyl N-[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-6-methyl-2-pyridinyl]-5-fluoro-2-pyridinyl]carbamate is sourced from PubChem (CID 158710575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).