(1S)-1-[(3R)-3-(benzylamino)-1-[6-(3,5-difluoro-4-methoxyphenyl)-4-(hydroxymethyl)-3-pyridinyl]azepan-3-yl]-2,2-difluoroethanol

C28H31F4N3O3 — CID 176722430

IUPAC(1S)-1-[(3R)-3-(benzylamino)-1-[6-(3,5-difluoro-4-methoxyphenyl)-4-(hydroxymethyl)-3-pyridinyl]azepan-3-yl]-2,2-difluoroethanol
SMILESCOc1c(F)cc(-c2cc(CO)c(N3CCCC[C@](NCc4ccccc4)([C@H](O)C(F)F)C3)cn2)cc1F
InChIInChI=1S/C28H31F4N3O3/c1-38-25-21(29)11-19(12-22(25)30)23-13-20(16-36)24(15-33-23)35-10-6-5-9-28(17-35,26(37)27(31)32)34-14-18-7-3-2-4-8-18/h2-4,7-8,11-13,15,26-27,34,36-37H,5-6,9-10,14,16-17H2,1H3/t26-,28-/m1/s1
InChIKeyADMSKDNFTFHACY-IXCJQBJRSA-N
MW533.57 g/mol
LogP4.67
Rot. Bonds9

About (1S)-1-[(3R)-3-(benzylamino)-1-[6-(3,5-difluoro-4-methoxyphenyl)-4-(hydroxymethyl)-3-pyridinyl]azepan-3-yl]-2,2-difluoroethanol

(1S)-1-[(3R)-3-(benzylamino)-1-[6-(3,5-difluoro-4-methoxyphenyl)-4-(hydroxymethyl)-3-pyridinyl]azepan-3-yl]-2,2-difluoroethanol (PubChem CID 176722430) has the molecular formula C28H31F4N3O3 and a molecular weight of 533.57 g/mol. Its IUPAC name is (1S)-1-[(3R)-3-(benzylamino)-1-[6-(3,5-difluoro-4-methoxyphenyl)-4-(hydroxymethyl)-3-pyridinyl]azepan-3-yl]-2,2-difluoroethanol.

Molecular Properties

Compound Name(1S)-1-[(3R)-3-(benzylamino)-1-[6-(3,5-difluoro-4-methoxyphenyl)-4-(hydroxymethyl)-3-pyridinyl]azepan-3-yl]-2,2-difluoroethanol
PubChem CID176722430
Molecular FormulaC28H31F4N3O3
Molecular Weight533.57 g/mol
Exact Mass533.23
IUPAC Name(1S)-1-[(3R)-3-(benzylamino)-1-[6-(3,5-difluoro-4-methoxyphenyl)-4-(hydroxymethyl)-3-pyridinyl]azepan-3-yl]-2,2-difluoroethanol
SMILESCOc1c(F)cc(-c2cc(CO)c(N3CCCC[C@](NCc4ccccc4)([C@H](O)C(F)F)C3)cn2)cc1F
InChIInChI=1S/C28H31F4N3O3/c1-38-25-21(29)11-19(12-22(25)30)23-13-20(16-36)24(15-33-23)35-10-6-5-9-28(17-35,26(37)27(31)32)34-14-18-7-3-2-4-8-18/h2-4,7-8,11-13,15,26-27,34,36-37H,5-6,9-10,14,16-17H2,1H3/t26-,28-/m1/s1
InChIKeyADMSKDNFTFHACY-IXCJQBJRSA-N
XLogP4.67
TPSA77.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.57
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1S)-1-[(3R)-3-(benzylamino)-1-[6-(3,5-difluoro-4-methoxyphenyl)-4-(hydroxymethyl)-3-pyridinyl]azepan-3-yl]-2,2-difluoroethanol with MolForge

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Related Compounds

(1S)-1-[(3R)-3-(benzylamino)-1-[4-(chloromethyl)-6-(3,5-difluoro-4-methoxyphenyl)-3-pyridinyl]azepan-3-yl]-2,2-difluoroethanol
CID 176722402
1-[3-(benzylamino)-1-[5-(2,5-difluoro-4-methoxyphenyl)-3-(hydroxymethyl)-2-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol
CID 170601061
1-[3-(benzylamino)-1-[6-(2,5-difluoro-4-methoxyphenyl)-4-(hydroxymethyl)pyridazin-3-yl]piperidin-3-yl]-2,2-difluoroethanol;ethane
CID 170601214
ethane;methyl 2-[3-(benzylamino)-3-(2,2-difluoro-1-hydroxyethyl)piperidin-1-yl]-5-(2,5-difluoro-4-methoxyphenyl)benzoate
CID 170601063
1-[3-(benzylamino)-1-[2-(2,5-difluoro-4-methoxyphenyl)-5-(hydroxymethyl)-1,3-thiazol-4-yl]piperidin-3-yl]-2,2-difluoroethanol
CID 170601142
(1S)-1-[(3R)-3-(benzylamino)-1-[5-(chloromethyl)-2-(2,5-difluoro-4-methoxyphenyl)-1,3-thiazol-4-yl]piperidin-3-yl]-2,2-difluoroethanol
CID 176801972
(2-phenyl-5-pyrrolidin-1-yl-4-pyridinyl)methanol
CID 156815347
N'-[9-[[5-[(3R)-3-(benzylamino)-3-pyridin-2-ylpiperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]pentane-1,5-diamine
CID 176766600
[[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl N-benzylcarbamate
CID 176591557
(1S)-1-[(3R)-3-amino-1-[4-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)sulfonyl-6-(3,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol
CID 176759123
(1S)-1-[(3R)-3-(benzylamino)piperidin-3-yl]-2,2-difluoroethanol
CID 170414658
N-[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]-2-phenylacetamide
CID 176591514

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(3R)-3-(benzylamino)-1-[6-(3,5-difluoro-4-methoxyphenyl)-4-(hydroxymethyl)-3-pyridinyl]azepan-3-yl]-2,2-difluoroethanol?
The IUPAC name of (1S)-1-[(3R)-3-(benzylamino)-1-[6-(3,5-difluoro-4-methoxyphenyl)-4-(hydroxymethyl)-3-pyridinyl]azepan-3-yl]-2,2-difluoroethanol (CID 176722430) is (1S)-1-[(3R)-3-(benzylamino)-1-[6-(3,5-difluoro-4-methoxyphenyl)-4-(hydroxymethyl)-3-pyridinyl]azepan-3-yl]-2,2-difluoroethanol.
What is the SMILES notation for (1S)-1-[(3R)-3-(benzylamino)-1-[6-(3,5-difluoro-4-methoxyphenyl)-4-(hydroxymethyl)-3-pyridinyl]azepan-3-yl]-2,2-difluoroethanol?
The canonical SMILES for (1S)-1-[(3R)-3-(benzylamino)-1-[6-(3,5-difluoro-4-methoxyphenyl)-4-(hydroxymethyl)-3-pyridinyl]azepan-3-yl]-2,2-difluoroethanol is COc1c(F)cc(-c2cc(CO)c(N3CCCC[C@](NCc4ccccc4)([C@H](O)C(F)F)C3)cn2)cc1F.
What is the InChIKey of (1S)-1-[(3R)-3-(benzylamino)-1-[6-(3,5-difluoro-4-methoxyphenyl)-4-(hydroxymethyl)-3-pyridinyl]azepan-3-yl]-2,2-difluoroethanol?
The InChIKey is ADMSKDNFTFHACY-IXCJQBJRSA-N. The full InChI is InChI=1S/C28H31F4N3O3/c1-38-25-21(29)11-19(12-22(25)30)23-13-20(16-36)24(15-33-23)35-10-6-5-9-28(17-35,26(37)27(31)32)34-14-18-7-3-2-4-8-18/h2-4,7-8,11-13,15,26-27,34,36-37H,5-6,9-10,14,16-17H2,1H3/t26-,28-/m1/s1.
What are the key properties of (1S)-1-[(3R)-3-(benzylamino)-1-[6-(3,5-difluoro-4-methoxyphenyl)-4-(hydroxymethyl)-3-pyridinyl]azepan-3-yl]-2,2-difluoroethanol?
(1S)-1-[(3R)-3-(benzylamino)-1-[6-(3,5-difluoro-4-methoxyphenyl)-4-(hydroxymethyl)-3-pyridinyl]azepan-3-yl]-2,2-difluoroethanol has a molecular weight of 533.57 g/mol, XLogP of 4.67, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(3R)-3-(benzylamino)-1-[6-(3,5-difluoro-4-methoxyphenyl)-4-(hydroxymethyl)-3-pyridinyl]azepan-3-yl]-2,2-difluoroethanol is sourced from PubChem (CID 176722430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).