(1R)-1-[(2S,3R,4S)-4-[(E)-3-(aziridin-2-yl)-1-[5-fluoro-3-methyl-6-[4-[4-(oxolan-2-ylmethoxy)phenyl]phenyl]-2-pyridinyl]prop-1-en-2-yl]oxy-3-methyloxolan-2-yl]ethane-1,2-diol

C35H41FN2O6 — CID 145357760

IUPAC(1R)-1-[(2S,3R,4S)-4-[(E)-3-(aziridin-2-yl)-1-[5-fluoro-3-methyl-6-[4-[4-(oxolan-2-ylmethoxy)phenyl]phenyl]-2-pyridinyl]prop-1-en-2-yl]oxy-3-methyloxolan-2-yl]ethane-1,2-diol
SMILESCc1cc(F)c(-c2ccc(-c3ccc(OCC4CCCO4)cc3)cc2)nc1/C=C(\CC1CN1)O[C@@H]1CO[C@H]([C@H](O)CO)[C@@H]1C
InChIInChI=1S/C35H41FN2O6/c1-21-14-30(36)34(25-7-5-23(6-8-25)24-9-11-27(12-10-24)42-19-28-4-3-13-41-28)38-31(21)16-29(15-26-17-37-26)44-33-20-43-35(22(33)2)32(40)18-39/h5-12,14,16,22,26,28,32-33,35,37,39-40H,3-4,13,15,17-20H2,1-2H3/b29-16+/t22-,26?,28?,32-,33-,35+/m1/s1
InChIKeyOLVYJMYESKRFAE-WSGZENJASA-N
MW604.72 g/mol
LogP4.90
Rot. Bonds12

About (1R)-1-[(2S,3R,4S)-4-[(E)-3-(aziridin-2-yl)-1-[5-fluoro-3-methyl-6-[4-[4-(oxolan-2-ylmethoxy)phenyl]phenyl]-2-pyridinyl]prop-1-en-2-yl]oxy-3-methyloxolan-2-yl]ethane-1,2-diol

(1R)-1-[(2S,3R,4S)-4-[(E)-3-(aziridin-2-yl)-1-[5-fluoro-3-methyl-6-[4-[4-(oxolan-2-ylmethoxy)phenyl]phenyl]-2-pyridinyl]prop-1-en-2-yl]oxy-3-methyloxolan-2-yl]ethane-1,2-diol (PubChem CID 145357760) has the molecular formula C35H41FN2O6 and a molecular weight of 604.72 g/mol. Its IUPAC name is (1R)-1-[(2S,3R,4S)-4-[(E)-3-(aziridin-2-yl)-1-[5-fluoro-3-methyl-6-[4-[4-(oxolan-2-ylmethoxy)phenyl]phenyl]-2-pyridinyl]prop-1-en-2-yl]oxy-3-methyloxolan-2-yl]ethane-1,2-diol.

Molecular Properties

Compound Name(1R)-1-[(2S,3R,4S)-4-[(E)-3-(aziridin-2-yl)-1-[5-fluoro-3-methyl-6-[4-[4-(oxolan-2-ylmethoxy)phenyl]phenyl]-2-pyridinyl]prop-1-en-2-yl]oxy-3-methyloxolan-2-yl]ethane-1,2-diol
PubChem CID145357760
Molecular FormulaC35H41FN2O6
Molecular Weight604.72 g/mol
Exact Mass604.29
IUPAC Name(1R)-1-[(2S,3R,4S)-4-[(E)-3-(aziridin-2-yl)-1-[5-fluoro-3-methyl-6-[4-[4-(oxolan-2-ylmethoxy)phenyl]phenyl]-2-pyridinyl]prop-1-en-2-yl]oxy-3-methyloxolan-2-yl]ethane-1,2-diol
SMILESCc1cc(F)c(-c2ccc(-c3ccc(OCC4CCCO4)cc3)cc2)nc1/C=C(\CC1CN1)O[C@@H]1CO[C@H]([C@H](O)CO)[C@@H]1C
InChIInChI=1S/C35H41FN2O6/c1-21-14-30(36)34(25-7-5-23(6-8-25)24-9-11-27(12-10-24)42-19-28-4-3-13-41-28)38-31(21)16-29(15-26-17-37-26)44-33-20-43-35(22(33)2)32(40)18-39/h5-12,14,16,22,26,28,32-33,35,37,39-40H,3-4,13,15,17-20H2,1-2H3/b29-16+/t22-,26?,28?,32-,33-,35+/m1/s1
InChIKeyOLVYJMYESKRFAE-WSGZENJASA-N
XLogP4.90
TPSA112.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.72
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R)-1-[(2S,3R,4S)-4-[(E)-3-(aziridin-2-yl)-1-[5-fluoro-3-methyl-6-[4-[4-(oxolan-2-ylmethoxy)phenyl]phenyl]-2-pyridinyl]prop-1-en-2-yl]oxy-3-methyloxolan-2-yl]ethane-1,2-diol with MolForge

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Related Compounds

N-[[4-methyl-5-[4-(oxolan-2-ylmethoxy)phenyl]-1,2-oxazol-3-yl]methyl]ethanamine
CID 54846758
(1R)-1-[2-fluoro-4-(oxan-2-ylmethoxy)phenyl]ethanol
CID 107719943
4-methyl-5-[4-(oxolan-2-ylmethoxy)phenyl]-1,2-oxazole-3-carboxylic acid
CID 54846599
5-methyl-3-[4-(oxolan-2-ylmethoxy)phenyl]-1H-pyrazole-4-carboxylic acid
CID 54850823
(1S)-1-[4-(oxolan-2-ylmethoxy)phenyl]ethanol
CID 63364123
N-[4-(3,4-difluorophenyl)-5-methyl-1,3-thiazol-2-yl]-4-(oxolan-2-ylmethoxy)benzamide
CID 18272025
2-[(4-iodophenoxy)methyl]oxolane
CID 60644314
5-methyl-3-[4-[[(2S)-oxan-2-yl]methoxy]phenyl]-1,2,4-oxadiazole
CID 95265259
[4-[4-(oxolan-2-ylmethoxy)phenyl]phenyl]methanamine
CID 43174548
3-[2-fluoro-4-(oxolan-2-ylmethoxy)phenyl]prop-2-yn-1-ol
CID 65202481
2-bromo-5-(oxolan-2-ylmethoxy)pyridine
CID 104853752
3-[5-[4-(oxolan-2-ylmethoxy)phenyl]-1H-pyrazol-3-yl]aniline
CID 54853488

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(2S,3R,4S)-4-[(E)-3-(aziridin-2-yl)-1-[5-fluoro-3-methyl-6-[4-[4-(oxolan-2-ylmethoxy)phenyl]phenyl]-2-pyridinyl]prop-1-en-2-yl]oxy-3-methyloxolan-2-yl]ethane-1,2-diol?
The IUPAC name of (1R)-1-[(2S,3R,4S)-4-[(E)-3-(aziridin-2-yl)-1-[5-fluoro-3-methyl-6-[4-[4-(oxolan-2-ylmethoxy)phenyl]phenyl]-2-pyridinyl]prop-1-en-2-yl]oxy-3-methyloxolan-2-yl]ethane-1,2-diol (CID 145357760) is (1R)-1-[(2S,3R,4S)-4-[(E)-3-(aziridin-2-yl)-1-[5-fluoro-3-methyl-6-[4-[4-(oxolan-2-ylmethoxy)phenyl]phenyl]-2-pyridinyl]prop-1-en-2-yl]oxy-3-methyloxolan-2-yl]ethane-1,2-diol.
What is the SMILES notation for (1R)-1-[(2S,3R,4S)-4-[(E)-3-(aziridin-2-yl)-1-[5-fluoro-3-methyl-6-[4-[4-(oxolan-2-ylmethoxy)phenyl]phenyl]-2-pyridinyl]prop-1-en-2-yl]oxy-3-methyloxolan-2-yl]ethane-1,2-diol?
The canonical SMILES for (1R)-1-[(2S,3R,4S)-4-[(E)-3-(aziridin-2-yl)-1-[5-fluoro-3-methyl-6-[4-[4-(oxolan-2-ylmethoxy)phenyl]phenyl]-2-pyridinyl]prop-1-en-2-yl]oxy-3-methyloxolan-2-yl]ethane-1,2-diol is Cc1cc(F)c(-c2ccc(-c3ccc(OCC4CCCO4)cc3)cc2)nc1/C=C(\CC1CN1)O[C@@H]1CO[C@H]([C@H](O)CO)[C@@H]1C.
What is the InChIKey of (1R)-1-[(2S,3R,4S)-4-[(E)-3-(aziridin-2-yl)-1-[5-fluoro-3-methyl-6-[4-[4-(oxolan-2-ylmethoxy)phenyl]phenyl]-2-pyridinyl]prop-1-en-2-yl]oxy-3-methyloxolan-2-yl]ethane-1,2-diol?
The InChIKey is OLVYJMYESKRFAE-WSGZENJASA-N. The full InChI is InChI=1S/C35H41FN2O6/c1-21-14-30(36)34(25-7-5-23(6-8-25)24-9-11-27(12-10-24)42-19-28-4-3-13-41-28)38-31(21)16-29(15-26-17-37-26)44-33-20-43-35(22(33)2)32(40)18-39/h5-12,14,16,22,26,28,32-33,35,37,39-40H,3-4,13,15,17-20H2,1-2H3/b29-16+/t22-,26?,28?,32-,33-,35+/m1/s1.
What are the key properties of (1R)-1-[(2S,3R,4S)-4-[(E)-3-(aziridin-2-yl)-1-[5-fluoro-3-methyl-6-[4-[4-(oxolan-2-ylmethoxy)phenyl]phenyl]-2-pyridinyl]prop-1-en-2-yl]oxy-3-methyloxolan-2-yl]ethane-1,2-diol?
(1R)-1-[(2S,3R,4S)-4-[(E)-3-(aziridin-2-yl)-1-[5-fluoro-3-methyl-6-[4-[4-(oxolan-2-ylmethoxy)phenyl]phenyl]-2-pyridinyl]prop-1-en-2-yl]oxy-3-methyloxolan-2-yl]ethane-1,2-diol has a molecular weight of 604.72 g/mol, XLogP of 4.90, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(2S,3R,4S)-4-[(E)-3-(aziridin-2-yl)-1-[5-fluoro-3-methyl-6-[4-[4-(oxolan-2-ylmethoxy)phenyl]phenyl]-2-pyridinyl]prop-1-en-2-yl]oxy-3-methyloxolan-2-yl]ethane-1,2-diol is sourced from PubChem (CID 145357760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).