(1R,2R,3R,4S)-3-[2-(dimethylamino)pyrimidin-5-yl]-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

C25H24F2N4O2 — CID 118510640

IUPAC(1R,2R,3R,4S)-3-[2-(dimethylamino)pyrimidin-5-yl]-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCN(C)c1ncc([C@H]2[C@@H](C(=O)Nc3ccc(-c4ccccc4F)c(F)c3)[C@H]3CC[C@@H]2O3)cn1
InChIInChI=1S/C25H24F2N4O2/c1-31(2)25-28-12-14(13-29-25)22-20-9-10-21(33-20)23(22)24(32)30-15-7-8-17(19(27)11-15)16-5-3-4-6-18(16)26/h3-8,11-13,20-23H,9-10H2,1-2H3,(H,30,32)/t20-,21+,22+,23-/m0/s1
InChIKeyRPNNJQWXRWPWPK-AFXVXQJMSA-N
MW450.49 g/mol
LogP4.39
Rot. Bonds5

About (1R,2R,3R,4S)-3-[2-(dimethylamino)pyrimidin-5-yl]-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

(1R,2R,3R,4S)-3-[2-(dimethylamino)pyrimidin-5-yl]-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 118510640) has the molecular formula C25H24F2N4O2 and a molecular weight of 450.49 g/mol. Its IUPAC name is (1R,2R,3R,4S)-3-[2-(dimethylamino)pyrimidin-5-yl]-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,3R,4S)-3-[2-(dimethylamino)pyrimidin-5-yl]-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID118510640
Molecular FormulaC25H24F2N4O2
Molecular Weight450.49 g/mol
Exact Mass450.19
IUPAC Name(1R,2R,3R,4S)-3-[2-(dimethylamino)pyrimidin-5-yl]-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCN(C)c1ncc([C@H]2[C@@H](C(=O)Nc3ccc(-c4ccccc4F)c(F)c3)[C@H]3CC[C@@H]2O3)cn1
InChIInChI=1S/C25H24F2N4O2/c1-31(2)25-28-12-14(13-29-25)22-20-9-10-21(33-20)23(22)24(32)30-15-7-8-17(19(27)11-15)16-5-3-4-6-18(16)26/h3-8,11-13,20-23H,9-10H2,1-2H3,(H,30,32)/t20-,21+,22+,23-/m0/s1
InChIKeyRPNNJQWXRWPWPK-AFXVXQJMSA-N
XLogP4.39
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[3-fluoro-4-(trifluoromethyl)phenyl]oxane-4-carboxamide
CID 67987772
(1R,2S,3S,4S)-N-[4-(2,4-difluorophenyl)-3-fluorophenyl]-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510625
(1R,2S,3R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(4-methyl-2-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510649
(1R,2R,3S,4S)-3-(2-amino-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510659
(1R,2R,3S,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-pyridin-2-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510663
(1R,2R,3R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(4-methyl-2-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510690
(1R,2R,3S,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510692
(1R,2S,3R,4S)-N-[4-(2,4-difluorophenyl)-3-fluorophenyl]-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510726
(1R,2R,3S,4S)-N-[4-(2,4-difluorophenyl)-3-fluorophenyl]-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510730
(1R,2S,3R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510732
(1R,2R,3R,4S)-3-(2-amino-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510746
(2S,3R)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(4-methyl-2-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118520327

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4S)-3-[2-(dimethylamino)pyrimidin-5-yl]-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2R,3R,4S)-3-[2-(dimethylamino)pyrimidin-5-yl]-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 118510640) is (1R,2R,3R,4S)-3-[2-(dimethylamino)pyrimidin-5-yl]-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,2R,3R,4S)-3-[2-(dimethylamino)pyrimidin-5-yl]-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2R,3R,4S)-3-[2-(dimethylamino)pyrimidin-5-yl]-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is CN(C)c1ncc([C@H]2[C@@H](C(=O)Nc3ccc(-c4ccccc4F)c(F)c3)[C@H]3CC[C@@H]2O3)cn1.
What is the InChIKey of (1R,2R,3R,4S)-3-[2-(dimethylamino)pyrimidin-5-yl]-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is RPNNJQWXRWPWPK-AFXVXQJMSA-N. The full InChI is InChI=1S/C25H24F2N4O2/c1-31(2)25-28-12-14(13-29-25)22-20-9-10-21(33-20)23(22)24(32)30-15-7-8-17(19(27)11-15)16-5-3-4-6-18(16)26/h3-8,11-13,20-23H,9-10H2,1-2H3,(H,30,32)/t20-,21+,22+,23-/m0/s1.
What are the key properties of (1R,2R,3R,4S)-3-[2-(dimethylamino)pyrimidin-5-yl]-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
(1R,2R,3R,4S)-3-[2-(dimethylamino)pyrimidin-5-yl]-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 450.49 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4S)-3-[2-(dimethylamino)pyrimidin-5-yl]-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 118510640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).