(1R,2R,3S,4R,5S)-3-(2-aminopyrimidin-5-yl)-N-(3,4-dichlorophenyl)-5-fluoro-7-oxabicyclo[2.2.1]heptane-2-carboxamide

C17H15Cl2FN4O2 — CID 151254314

IUPAC(1R,2R,3S,4R,5S)-3-(2-aminopyrimidin-5-yl)-N-(3,4-dichlorophenyl)-5-fluoro-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESNc1ncc([C@H]2[C@H]3O[C@H](C[C@@H]3F)[C@@H]2C(=O)Nc2ccc(Cl)c(Cl)c2)cn1
InChIInChI=1S/C17H15Cl2FN4O2/c18-9-2-1-8(3-10(9)19)24-16(25)14-12-4-11(20)15(26-12)13(14)7-5-22-17(21)23-6-7/h1-3,5-6,11-15H,4H2,(H,24,25)(H2,21,22,23)/t11-,12+,13+,14-,15-/m0/s1
InChIKeyNSZSIRFRRVIVLZ-QRTUWBSPSA-N
MW397.24 g/mol
LogP3.21
Rot. Bonds3

About (1R,2R,3S,4R,5S)-3-(2-aminopyrimidin-5-yl)-N-(3,4-dichlorophenyl)-5-fluoro-7-oxabicyclo[2.2.1]heptane-2-carboxamide

(1R,2R,3S,4R,5S)-3-(2-aminopyrimidin-5-yl)-N-(3,4-dichlorophenyl)-5-fluoro-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 151254314) has the molecular formula C17H15Cl2FN4O2 and a molecular weight of 397.24 g/mol. Its IUPAC name is (1R,2R,3S,4R,5S)-3-(2-aminopyrimidin-5-yl)-N-(3,4-dichlorophenyl)-5-fluoro-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,3S,4R,5S)-3-(2-aminopyrimidin-5-yl)-N-(3,4-dichlorophenyl)-5-fluoro-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID151254314
Molecular FormulaC17H15Cl2FN4O2
Molecular Weight397.24 g/mol
Exact Mass396.06
IUPAC Name(1R,2R,3S,4R,5S)-3-(2-aminopyrimidin-5-yl)-N-(3,4-dichlorophenyl)-5-fluoro-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESNc1ncc([C@H]2[C@H]3O[C@H](C[C@@H]3F)[C@@H]2C(=O)Nc2ccc(Cl)c(Cl)c2)cn1
InChIInChI=1S/C17H15Cl2FN4O2/c18-9-2-1-8(3-10(9)19)24-16(25)14-12-4-11(20)15(26-12)13(14)7-5-22-17(21)23-6-7/h1-3,5-6,11-15H,4H2,(H,24,25)(H2,21,22,23)/t11-,12+,13+,14-,15-/m0/s1
InChIKeyNSZSIRFRRVIVLZ-QRTUWBSPSA-N
XLogP3.21
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.24
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,2R,3S,4R,5S)-3-(2-aminopyrimidin-5-yl)-N-(3,4-dichlorophenyl)-5-fluoro-7-oxabicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Related Compounds

(1R,2S,3S,4R,5S)-3-(2-aminopyrimidin-5-yl)-N-(3,4-dichlorophenyl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 152553350
(1R,2R,3S,4S)-3-(2-aminopyrimidin-5-yl)-N-(3,4-dichlorophenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510716
(1R,2R,3S,4R,5S)-N-(3,4-dichlorophenyl)-3-[2-(dimethylamino)pyrimidin-5-yl]-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 151515670
(1R,2R,3S,4R,5S)-N-(3,4-dichlorophenyl)-3-(2-fluoro-4-pyridinyl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 137357674
(1S,2S,4R,5R,6R,7S)-N-(3,4-dichlorophenyl)-7-(2-methylpyrimidin-5-yl)-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide
CID 153408648
(1S,2S,4R,5R,6S,7S)-N-(3,4-dichlorophenyl)-7-(2-fluoropyrimidin-5-yl)-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide
CID 153408686
(1R,2S,3S,4R,5S)-N-(3,4-dichlorophenyl)-3-(2,5-difluoro-4-pyridinyl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 153408671
(1R,2S,3S,4R,5S)-N-(3,4-dichlorophenyl)-5-hydroxy-3-[2-(trifluoromethyl)-4-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,3R,4S,5R)-N-(3,4-dichlorophenyl)-5-hydroxy-3-[2-(trifluoromethyl)-4-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 157052932
(1R,2S,3S,4R,5S)-N-(3,4-dichlorophenyl)-3-(2,3-difluoro-4-pyridinyl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 153408681
(1R,2R,3S,4R,5S)-N-(3,4-dichlorophenyl)-5-methoxy-3-(2-methyl-4-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 151457872
(1R,2R,3S,4R,5S)-N-(3,4-dichlorophenyl)-5-hydroxy-3-(2-methylpyrimidin-4-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 150416819
N-(3,4-dichlorophenyl)-5-hydroxy-3-(2-methylpyrimidin-4-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 156654677

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R,5S)-3-(2-aminopyrimidin-5-yl)-N-(3,4-dichlorophenyl)-5-fluoro-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2R,3S,4R,5S)-3-(2-aminopyrimidin-5-yl)-N-(3,4-dichlorophenyl)-5-fluoro-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 151254314) is (1R,2R,3S,4R,5S)-3-(2-aminopyrimidin-5-yl)-N-(3,4-dichlorophenyl)-5-fluoro-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,2R,3S,4R,5S)-3-(2-aminopyrimidin-5-yl)-N-(3,4-dichlorophenyl)-5-fluoro-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2R,3S,4R,5S)-3-(2-aminopyrimidin-5-yl)-N-(3,4-dichlorophenyl)-5-fluoro-7-oxabicyclo[2.2.1]heptane-2-carboxamide is Nc1ncc([C@H]2[C@H]3O[C@H](C[C@@H]3F)[C@@H]2C(=O)Nc2ccc(Cl)c(Cl)c2)cn1.
What is the InChIKey of (1R,2R,3S,4R,5S)-3-(2-aminopyrimidin-5-yl)-N-(3,4-dichlorophenyl)-5-fluoro-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is NSZSIRFRRVIVLZ-QRTUWBSPSA-N. The full InChI is InChI=1S/C17H15Cl2FN4O2/c18-9-2-1-8(3-10(9)19)24-16(25)14-12-4-11(20)15(26-12)13(14)7-5-22-17(21)23-6-7/h1-3,5-6,11-15H,4H2,(H,24,25)(H2,21,22,23)/t11-,12+,13+,14-,15-/m0/s1.
What are the key properties of (1R,2R,3S,4R,5S)-3-(2-aminopyrimidin-5-yl)-N-(3,4-dichlorophenyl)-5-fluoro-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
(1R,2R,3S,4R,5S)-3-(2-aminopyrimidin-5-yl)-N-(3,4-dichlorophenyl)-5-fluoro-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 397.24 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R,5S)-3-(2-aminopyrimidin-5-yl)-N-(3,4-dichlorophenyl)-5-fluoro-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 151254314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).