(1R,2R,3S,4S)-3-(2-amino-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

C24H21F2N3O2 — CID 118510659

IUPAC(1R,2R,3S,4S)-3-(2-amino-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESNc1cc([C@@H]2[C@@H](C(=O)Nc3ccc(-c4ccccc4F)c(F)c3)[C@H]3CC[C@@H]2O3)ccn1
InChIInChI=1S/C24H21F2N3O2/c25-17-4-2-1-3-15(17)16-6-5-14(12-18(16)26)29-24(30)23-20-8-7-19(31-20)22(23)13-9-10-28-21(27)11-13/h1-6,9-12,19-20,22-23H,7-8H2,(H2,27,28)(H,29,30)/t19-,20+,22-,23-/m0/s1
InChIKeyOBOVUOOHRHRXJM-MQFRRQCYSA-N
MW421.45 g/mol
LogP4.51
Rot. Bonds4

About (1R,2R,3S,4S)-3-(2-amino-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

(1R,2R,3S,4S)-3-(2-amino-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 118510659) has the molecular formula C24H21F2N3O2 and a molecular weight of 421.45 g/mol. Its IUPAC name is (1R,2R,3S,4S)-3-(2-amino-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,3S,4S)-3-(2-amino-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID118510659
Molecular FormulaC24H21F2N3O2
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Name(1R,2R,3S,4S)-3-(2-amino-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESNc1cc([C@@H]2[C@@H](C(=O)Nc3ccc(-c4ccccc4F)c(F)c3)[C@H]3CC[C@@H]2O3)ccn1
InChIInChI=1S/C24H21F2N3O2/c25-17-4-2-1-3-15(17)16-6-5-14(12-18(16)26)29-24(30)23-20-8-7-19(31-20)22(23)13-9-10-28-21(27)11-13/h1-6,9-12,19-20,22-23H,7-8H2,(H2,27,28)(H,29,30)/t19-,20+,22-,23-/m0/s1
InChIKeyOBOVUOOHRHRXJM-MQFRRQCYSA-N
XLogP4.51
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2S,3R,4S)-N-[4-(2-chlorophenyl)-3-fluorophenyl]-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510610
(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
(1S,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(3-fluoro-4-pyridinyl)-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide
CID 118510638
(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
(1R,2R,3R,4S)-N-(4-chloro-3-fluorophenyl)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510641
(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,4S,5S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-4-pyridin-4-yl-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
CID 118510656
(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
(1S,4S)-3-(2-amino-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide
CID 118510694
(1R,2R,3S,4S)-N-[4-(2-chlorophenyl)-3-fluorophenyl]-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510702

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4S)-3-(2-amino-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (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) is (1R,2R,3S,4S)-3-(2-amino-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,2R,3S,4S)-3-(2-amino-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2R,3S,4S)-3-(2-amino-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is Nc1cc([C@@H]2[C@@H](C(=O)Nc3ccc(-c4ccccc4F)c(F)c3)[C@H]3CC[C@@H]2O3)ccn1.
What is the InChIKey of (1R,2R,3S,4S)-3-(2-amino-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is OBOVUOOHRHRXJM-MQFRRQCYSA-N. The full InChI is InChI=1S/C24H21F2N3O2/c25-17-4-2-1-3-15(17)16-6-5-14(12-18(16)26)29-24(30)23-20-8-7-19(31-20)22(23)13-9-10-28-21(27)11-13/h1-6,9-12,19-20,22-23H,7-8H2,(H2,27,28)(H,29,30)/t19-,20+,22-,23-/m0/s1.
What are the key properties of (1R,2R,3S,4S)-3-(2-amino-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
(1R,2R,3S,4S)-3-(2-amino-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 421.45 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4S)-3-(2-amino-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 118510659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).